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PUBCHEM-ZINC06091707

 MMsINC code: MMs03537743
Type: Neutral
Formula: C9H10O4
SMILES:   Oc1cccc(O)c1CCC(O)=O
InChI:   InChI=1/C9H10O4/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3,10-11H,4-5H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -0.57377  SlogP: 1.11497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078812  Sterimol/B1: 2.50289  Sterimol/B2: 3.1754  Sterimol/B3: 4.15679
  Sterimol/B4: 4.15732  Sterimol/L: 12.1578 
 
 Surface and Volume Properties
  Accessible surface: 367.618  Positive charged surface: 217.323  Negative charged surface: 150.296  Volume: 165.875
  Hydrophobic surface: 190.479  Hydrophilic surface: 177.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03537744
PUBCHEM-ZINC06091707