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PUBCHEM-ZINC06091356

 MMsINC code: MMs03537357
Type: Neutral
Formula: C9H10O4
SMILES:   Oc1cc(cc(O)c1)CCC(O)=O
InChI:   InChI=1/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9246 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: 0.0716454  Sterimol/B1: 2.85573  Sterimol/B2: 2.89443  Sterimol/B3: 2.92644
  Sterimol/B4: 5.40866  Sterimol/L: 12.1563 
 
 Surface and Volume Properties
  Accessible surface: 376.279  Positive charged surface: 233.191  Negative charged surface: 143.088  Volume: 165
  Hydrophobic surface: 174.497  Hydrophilic surface: 201.782
 
 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


MMs03537358
PUBCHEM-ZINC06091356