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NCID-ZINC01714621

 MMsINC code: MMs02340736
Type: Neutral
Formula: C9H14O
SMILES:   O=C1C2CC(CC1)CCC2
InChI:   InChI=1/C9H14O/c10-9-5-4-7-2-1-3-8(9)6-7/h7-8H,1-6H2/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -1.8835  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.661763  Sterimol/B1: 2.33894  Sterimol/B2: 3.3185  Sterimol/B3: 4.73267
  Sterimol/B4: 5.02667  Sterimol/L: 7.9669 
 
 Surface and Volume Properties
  Accessible surface: 312.812  Positive charged surface: 231.447  Negative charged surface: 81.3651  Volume: 145.625
  Hydrophobic surface: 272.481  Hydrophilic surface: 40.331
 
 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.