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PUBCHEM-ZINC06384985

 MMsINC code: MMs03699257
Type: Neutral
Formula: C13H14O6
SMILES:   O1c2cc(ccc2OC1)CC(CC(O)=O)C(OC)=O
InChI:   InChI=1/C13H14O6/c1-17-13(16)9(6-12(14)15)4-8-2-3-10-11(5-8)19-7-18-10/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.249 g/mol  logS: -1.41742  SlogP: 1.22167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843378  Sterimol/B1: 2.00841  Sterimol/B2: 2.9085  Sterimol/B3: 3.80757
  Sterimol/B4: 7.25553  Sterimol/L: 14.2239 
 
 Surface and Volume Properties
  Accessible surface: 471.399  Positive charged surface: 340.51  Negative charged surface: 130.889  Volume: 234.75
  Hydrophobic surface: 320.061  Hydrophilic surface: 151.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03699258
PUBCHEM-ZINC06384985