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PUBCHEM-ZINC03650095

 MMsINC code: MMs03033713
Type: Neutral
Formula: C9H18O2
SMILES:   OC(CCCCCC)CC=O
InChI:   InChI=1/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h8-9,11H,2-7H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.26486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.89233  SlogP: 1.9067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542689  Sterimol/B1: 2.72251  Sterimol/B2: 2.98137  Sterimol/B3: 3.03283
  Sterimol/B4: 3.29731  Sterimol/L: 14.8356 
 
 Surface and Volume Properties
  Accessible surface: 407.431  Positive charged surface: 307.192  Negative charged surface: 100.238  Volume: 180.125
  Hydrophobic surface: 283.859  Hydrophilic surface: 123.572
 
 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.