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PUBCHEM-ZINC05650549

 MMsINC code: MMs03336849
Type: Neutral
Formula: C9H16O3
SMILES:   O(C(=O)CCCCCC=O)CC
InChI:   InChI=1/C9H16O3/c1-2-12-9(11)7-5-3-4-6-8-10/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.32748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.04107  SlogP: 1.6989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304646  Sterimol/B1: 2.45121  Sterimol/B2: 2.45556  Sterimol/B3: 2.60675
  Sterimol/B4: 3.50977  Sterimol/L: 16.043 
 
 Surface and Volume Properties
  Accessible surface: 422.814  Positive charged surface: 311.311  Negative charged surface: 111.502  Volume: 181.75
  Hydrophobic surface: 295.437  Hydrophilic surface: 127.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.