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NCID-ZINC05179827

 MMsINC code: MMs02446214
Type: Neutral
Formula: C7H12O
SMILES:   OC1CCCC=C1C
InChI:   InChI=1/C7H12O/c1-6-4-2-3-5-7(6)8/h4,7-8H,2-3,5H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.13474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.65852  SlogP: 1.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152337  Sterimol/B1: 2.84434  Sterimol/B2: 2.94855  Sterimol/B3: 3.17283
  Sterimol/B4: 4.35797  Sterimol/L: 8.73609 
 
 Surface and Volume Properties
  Accessible surface: 296.903  Positive charged surface: 212.711  Negative charged surface: 84.1918  Volume: 125.875
  Hydrophobic surface: 238.022  Hydrophilic surface: 58.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.