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NCID-ZINC01583975

 MMsINC code: MMs02240750
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(CCCCCC)C)C=O
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-7-9(2)11-8-10/h8-9H,3-7H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.35094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.81206  SlogP: 2.5183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515095  Sterimol/B1: 2.62332  Sterimol/B2: 2.84332  Sterimol/B3: 3.95295
  Sterimol/B4: 4.2671  Sterimol/L: 13.4744 
 
 Surface and Volume Properties
  Accessible surface: 407.185  Positive charged surface: 298.428  Negative charged surface: 108.758  Volume: 182
  Hydrophobic surface: 290.498  Hydrophilic surface: 116.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.