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ENAMINE-ZINC04218680

 MMsINC code: MMs01535685
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9615 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: 0.0828044  Sterimol/B1: 2.26883  Sterimol/B2: 3.72762  Sterimol/B3: 3.7948
  Sterimol/B4: 3.80896  Sterimol/L: 11.8486 
 
 Surface and Volume Properties
  Accessible surface: 359.393  Positive charged surface: 229.549  Negative charged surface: 129.844  Volume: 155.125
  Hydrophobic surface: 268.625  Hydrophilic surface: 90.768
 
 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.