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PUBCHEM-ZINC05719004

 MMsINC code: MMs03357622
Type: Neutral
Formula: C21H25NO6
SMILES:   O(C)c1cc(C(O)=O)c(NC(=O)COc2ccc(cc2)C(CC)C)cc1OC
InChI:   InChI=1/C21H25NO6/c1-5-13(2)14-6-8-15(9-7-14)28-12-20(23)22-17-11-19(27-4)18(26-3)10-16(17)21(24)25/h6-11,13H,5,12H2,1-4H3,(H,22,23)(H,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -5.52143  SlogP: 3.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213931  Sterimol/B1: 2.46949  Sterimol/B2: 4.22762  Sterimol/B3: 5.02279
  Sterimol/B4: 6.97875  Sterimol/L: 21.4167 
 
 Surface and Volume Properties
  Accessible surface: 687.678  Positive charged surface: 493.453  Negative charged surface: 194.226  Volume: 370.5
  Hydrophobic surface: 500.963  Hydrophilic surface: 186.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03357623
PUBCHEM-ZINC05719004