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PUBCHEM-ZINC02037647

 MMsINC code: MMs02862088
Type: Neutral
Formula: C10H12O4
SMILES:   Oc1cc(O)cc(CCC)c1C(O)=O
InChI:   InChI=1/C10H12O4/c1-2-3-6-4-7(11)5-8(12)9(6)10(13)14/h4-5,11-12H,2-3H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -2.13474  SlogP: 1.74847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979467  Sterimol/B1: 2.42798  Sterimol/B2: 3.57682  Sterimol/B3: 3.67185
  Sterimol/B4: 5.31754  Sterimol/L: 11.0452 
 
 Surface and Volume Properties
  Accessible surface: 393.094  Positive charged surface: 244.743  Negative charged surface: 148.35  Volume: 183.625
  Hydrophobic surface: 195.854  Hydrophilic surface: 197.24
 
 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


MMs02862089
PUBCHEM-ZINC02037647