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PUBCHEM-ZINC06196229

 MMsINC code: MMs03600830
Type: Neutral
Formula: C24H27NO7
SMILES:   O(CC)c1cc(ccc1O)C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C24H27NO7/c1-4-31-17-9-6-15(7-10-17)22(27)20-21(25(12-13-30-3)24(29)23(20)28)16-8-11-18(26)19(14-16)32-5-2/h6-11,14,21,26,28H,4-5,12-13H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.48 g/mol  logS: -4.39847  SlogP: 3.5098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13373  Sterimol/B1: 2.96107  Sterimol/B2: 5.56397  Sterimol/B3: 6.11033
  Sterimol/B4: 7.82448  Sterimol/L: 17.9674 
 
 Surface and Volume Properties
  Accessible surface: 727.728  Positive charged surface: 512.349  Negative charged surface: 215.379  Volume: 419
  Hydrophobic surface: 512.641  Hydrophilic surface: 215.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03600831
PUBCHEM-ZINC06196229


MMs03600832
PUBCHEM-ZINC06196229


MMs03600833
PUBCHEM-ZINC06196229