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NCID-ZINC01714491

 MMsINC code: MMs02340627
Type: Neutral
Formula: C9H14O
SMILES:   O=C1CC2CC(C1)CCC2
InChI:   InChI=1/C9H14O/c10-9-5-7-2-1-3-8(4-7)6-9/h7-8H,1-6H2/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -2.19695  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.744574  Sterimol/B1: 2.43715  Sterimol/B2: 3.13567  Sterimol/B3: 4.70942
  Sterimol/B4: 5.04943  Sterimol/L: 7.28731 
 
 Surface and Volume Properties
  Accessible surface: 305.968  Positive charged surface: 224.59  Negative charged surface: 81.3781  Volume: 146
  Hydrophobic surface: 270.41  Hydrophilic surface: 35.558
 
 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.