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PUBCHEM-ZINC01850313

 MMsINC code: MMs02825490
Type: Neutral
Formula: C9H18O2
SMILES:   OCC(C(=O)C)CCCCC
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.87128  SlogP: 1.7642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728235  Sterimol/B1: 2.98764  Sterimol/B2: 3.10688  Sterimol/B3: 3.36003
  Sterimol/B4: 4.82651  Sterimol/L: 13.0446 
 
 Surface and Volume Properties
  Accessible surface: 397.218  Positive charged surface: 295.68  Negative charged surface: 101.539  Volume: 179.625
  Hydrophobic surface: 293.06  Hydrophilic surface: 104.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.