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ENAMINE-ZINC01600213

 MMsINC code: MMs01242922
Type: Neutral
Formula: C11H14O3
SMILES:   O(CCC(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C11H14O3/c1-8-3-4-9(2)10(7-8)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.94741  SlogP: 2.15694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271881  Sterimol/B1: 2.04593  Sterimol/B2: 2.5122  Sterimol/B3: 2.51409
  Sterimol/B4: 7.66924  Sterimol/L: 13.1361 
 
 Surface and Volume Properties
  Accessible surface: 427.32  Positive charged surface: 273.12  Negative charged surface: 154.2  Volume: 197.625
  Hydrophobic surface: 328.613  Hydrophilic surface: 98.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01242923
ENAMINE-ZINC01600213