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NCID-ZINC05046117

 MMsINC code: MMs02431604
Type: Neutral
Formula: C9H16O
SMILES:   OCC1(C2CC(C1)CC2)C
InChI:   InChI=1/C9H16O/c1-9(6-10)5-7-2-3-8(9)4-7/h7-8,10H,2-6H2,1H3/t7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.17732  SlogP: 1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364618  Sterimol/B1: 1.969  Sterimol/B2: 3.33205  Sterimol/B3: 3.82232
  Sterimol/B4: 5.39935  Sterimol/L: 9.82404 
 
 Surface and Volume Properties
  Accessible surface: 327.22  Positive charged surface: 256.768  Negative charged surface: 70.452  Volume: 157.375
  Hydrophobic surface: 267.545  Hydrophilic surface: 59.675
 
 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.