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NCID-ZINC01703339

 MMsINC code: MMs02332407
Type: Neutral
Formula: C10H16O
SMILES:   o1c(CCC)c(cc1C)CC
InChI:   InChI=1/C10H16O/c1-4-6-10-9(5-2)7-8(3)11-10/h7H,4-6H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -3.00299  SlogP: 3.10286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110642  Sterimol/B1: 2.86435  Sterimol/B2: 3.0744  Sterimol/B3: 3.15114
  Sterimol/B4: 6.49669  Sterimol/L: 11.2892 
 
 Surface and Volume Properties
  Accessible surface: 388.845  Positive charged surface: 273.134  Negative charged surface: 115.711  Volume: 177.75
  Hydrophobic surface: 332.885  Hydrophilic surface: 55.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.