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NCID-ZINC01577404

 MMsINC code: MMs02235642
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CC(CC(C1)C)C
InChI:   InChI=1/C8H14O/c1-6-3-7(2)5-8(9)4-6/h6-7H,3-5H2,1-2H3/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.78377  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158485  Sterimol/B1: 2.4854  Sterimol/B2: 2.75077  Sterimol/B3: 2.9959
  Sterimol/B4: 5.74013  Sterimol/L: 9.7473 
 
 Surface and Volume Properties
  Accessible surface: 320.454  Positive charged surface: 227.966  Negative charged surface: 92.4878  Volume: 144.25
  Hydrophobic surface: 234.805  Hydrophilic surface: 85.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.