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ENAMINE-ZINC04218681

 MMsINC code: MMs01535686
Type: Neutral
Formula: C9H10O2
SMILES:   o1c(ccc1C=O)C1CC1C
InChI:   InChI=1/C9H10O2/c1-6-4-8(6)9-3-2-7(5-10)11-9/h2-3,5-6,8H,4H2,1H3/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -2.27267  SlogP: 2.2155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178684  Sterimol/B1: 2.28649  Sterimol/B2: 2.49215  Sterimol/B3: 4.49563
  Sterimol/B4: 5.22189  Sterimol/L: 10.7557 
 
 Surface and Volume Properties
  Accessible surface: 349.819  Positive charged surface: 224.658  Negative charged surface: 125.16  Volume: 154.75
  Hydrophobic surface: 262.111  Hydrophilic surface: 87.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.