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PUBCHEM-ZINC02584549

 MMsINC code: MMs02904616
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2591 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: 0.0624328  Sterimol/B1: 2.70601  Sterimol/B2: 3.17192  Sterimol/B3: 3.66701
  Sterimol/B4: 4.56792  Sterimol/L: 13.3487 
 
 Surface and Volume Properties
  Accessible surface: 395.89  Positive charged surface: 313.043  Negative charged surface: 82.8466  Volume: 180.375
  Hydrophobic surface: 321.597  Hydrophilic surface: 74.293
 
 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.