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NCID-ZINC01700467

 MMsINC code: MMs02330224
Type: Neutral
Formula: C8H12O
SMILES:   O=C1C2CC(C1)CCC2
InChI:   InChI=1/C8H12O/c9-8-5-6-2-1-3-7(8)4-6/h6-7H,1-5H2/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.36828  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.729658  Sterimol/B1: 2.84104  Sterimol/B2: 3.43669  Sterimol/B3: 4.32777
  Sterimol/B4: 4.33393  Sterimol/L: 7.80732 
 
 Surface and Volume Properties
  Accessible surface: 292.651  Positive charged surface: 206.849  Negative charged surface: 85.8021  Volume: 131.75
  Hydrophobic surface: 249.596  Hydrophilic surface: 43.055
 
 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.