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NCID-ZINC05541893

 MMsINC code: MMs02472237
Type: Neutral
Formula: C25H28O7
SMILES:   O(C)c1ccc(cc1)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C25H28O7/c1-4-31-23(27)21-19(26)15-25(29,17-9-7-6-8-10-17)22(24(28)32-5-2)20(21)16-11-13-18(30-3)14-12-16/h6-14,20-22,29H,4-5,15H2,1-3H3/t20-,21-,22-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.492 g/mol  logS: -4.25604  SlogP: 3.3095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127571  Sterimol/B1: 2.3322  Sterimol/B2: 3.23113  Sterimol/B3: 4.69463
  Sterimol/B4: 11.7432  Sterimol/L: 14.7159 
 
 Surface and Volume Properties
  Accessible surface: 671.719  Positive charged surface: 475.724  Negative charged surface: 195.996  Volume: 412.375
  Hydrophobic surface: 532.558  Hydrophilic surface: 139.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.