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PUBCHEM-ZINC05822035

 MMsINC code: MMs03401069
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(=O)C(CCCC)CC)C
InChI:   InChI=1/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.47049  SlogP: 2.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911282  Sterimol/B1: 2.58743  Sterimol/B2: 3.20474  Sterimol/B3: 3.98588
  Sterimol/B4: 6.01242  Sterimol/L: 11.8475 
 
 Surface and Volume Properties
  Accessible surface: 401.99  Positive charged surface: 319.559  Negative charged surface: 82.4303  Volume: 181.25
  Hydrophobic surface: 330.969  Hydrophilic surface: 71.021
 
 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.