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ENAMINE-ZINC00153019

 MMsINC code: MMs01225763
Type: Tautomer
Formula: C9H10O3
SMILES:   Oc1ccccc1CCC(O)=O
InChI:   InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -0.93572  SlogP: 1.40937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765392  Sterimol/B1: 2.4957  Sterimol/B2: 2.59146  Sterimol/B3: 3.18915
  Sterimol/B4: 5.26315  Sterimol/L: 12.1552 
 
 Surface and Volume Properties
  Accessible surface: 357.497  Positive charged surface: 208.145  Negative charged surface: 149.352  Volume: 158.5
  Hydrophobic surface: 220.966  Hydrophilic surface: 136.531
 
 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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Parent related molecule:


MMs01225762
ENAMINE-ZINC00153019