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PUBCHEM-ZINC06863746

 MMsINC code: MMs03881967
Type: Neutral
Formula: C10H12O3
SMILES:   Oc1ccccc1CCCC(O)=O
InChI:   InChI=1/C10H12O3/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-2,4,6,11H,3,5,7H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.13749  SlogP: 1.79947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892877  Sterimol/B1: 2.52395  Sterimol/B2: 3.13976  Sterimol/B3: 3.65313
  Sterimol/B4: 5.22598  Sterimol/L: 13.1044 
 
 Surface and Volume Properties
  Accessible surface: 390.227  Positive charged surface: 236.669  Negative charged surface: 153.558  Volume: 176.375
  Hydrophobic surface: 252.443  Hydrophilic surface: 137.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03881968
PUBCHEM-ZINC06863746