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APOLLO-ZINC03080718

MMsINC code: MMs00055742

Type: Neutral
Formula: C10H10O
SMILES:   O=C1CC(c2c1cccc2)C
InChI:   InChI=1/C10H10O/c1-7-6-10(11)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.189 g/mol  logS: -2.2708  SlogP: 2.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937632  Sterimol/B1: 2.47944  Sterimol/B2: 2.6244  Sterimol/B3: 3.53932
  Sterimol/B4: 6.07623  Sterimol/L: 9.95623 
 
 Surface and Volume Properties
  Accessible surface: 334.662  Positive charged surface: 199.15  Negative charged surface: 135.512  Volume: 154
  Hydrophobic surface: 268.523  Hydrophilic surface: 66.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.