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PUBCHEM-ZINC03122405

 MMsINC code: MMs02996892
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(COCCCC)C)C(=O)C
InChI:   InChI=1/C9H18O3/c1-4-5-6-11-7-8(2)12-9(3)10/h8H,4-7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.52012  SlogP: 1.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825432  Sterimol/B1: 2.69879  Sterimol/B2: 3.29395  Sterimol/B3: 3.92111
  Sterimol/B4: 5.03998  Sterimol/L: 13.8422 
 
 Surface and Volume Properties
  Accessible surface: 437.825  Positive charged surface: 325.906  Negative charged surface: 111.919  Volume: 190.625
  Hydrophobic surface: 353.001  Hydrophilic surface: 84.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.