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APOLLO-ZINC00155876

 MMsINC code: MMs00044534
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -1.3974  SlogP: 1.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219708  Sterimol/B1: 3.11199  Sterimol/B2: 3.22585  Sterimol/B3: 3.35554
  Sterimol/B4: 4.38317  Sterimol/L: 10.009 
 
 Surface and Volume Properties
  Accessible surface: 351.523  Positive charged surface: 207.589  Negative charged surface: 143.934  Volume: 163.125
  Hydrophobic surface: 253.29  Hydrophilic surface: 98.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.