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NCID-ZINC01694763

 MMsINC code: MMs02325909
Type: Neutral
Formula: C10H16O
SMILES:   O=C1C2C(CCC1)CCCC2
InChI:   InChI=1/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.39872  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152582  Sterimol/B1: 2.60412  Sterimol/B2: 3.20164  Sterimol/B3: 3.24107
  Sterimol/B4: 5.07588  Sterimol/L: 9.8151 
 
 Surface and Volume Properties
  Accessible surface: 340.938  Positive charged surface: 259.771  Negative charged surface: 81.1666  Volume: 165
  Hydrophobic surface: 305.289  Hydrophilic surface: 35.649
 
 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.