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IBS-ZINC04365434

 MMsINC code: MMs01885604
Type: Neutral
Formula: C9H18O
SMILES:   OCC1CCC(CC1C)C
InChI:   InChI=1/C9H18O/c1-7-3-4-9(6-10)8(2)5-7/h7-10H,3-6H2,1-2H3/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.59281  SlogP: 2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192848  Sterimol/B1: 3.14596  Sterimol/B2: 3.23624  Sterimol/B3: 3.3769
  Sterimol/B4: 4.43273  Sterimol/L: 10.7296 
 
 Surface and Volume Properties
  Accessible surface: 342.155  Positive charged surface: 270.179  Negative charged surface: 71.9765  Volume: 163.375
  Hydrophobic surface: 254.793  Hydrophilic surface: 87.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.