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PUBCHEM-ZINC02001176

 MMsINC code: MMs02843443
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(CCC)C)C(=O)CCC
InChI:   InChI=1/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.54345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.09447  SlogP: 2.5183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0653273  Sterimol/B1: 2.51123  Sterimol/B2: 2.81837  Sterimol/B3: 3.08436
  Sterimol/B4: 6.26089  Sterimol/L: 13.2115 
 
 Surface and Volume Properties
  Accessible surface: 409.649  Positive charged surface: 303.323  Negative charged surface: 106.326  Volume: 181
  Hydrophobic surface: 315.491  Hydrophilic surface: 94.158
 
 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.