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PUBCHEM-ZINC02569688

 MMsINC code: MMs02902515
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])C(CCCCCC)CC
InChI:   InChI=1/C10H20O2/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.86036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.34905  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536426  Sterimol/B1: 2.77946  Sterimol/B2: 3.45107  Sterimol/B3: 3.88818
  Sterimol/B4: 4.07431  Sterimol/L: 14.8078 
 
 Surface and Volume Properties
  Accessible surface: 423.553  Positive charged surface: 296.649  Negative charged surface: 126.903  Volume: 192.75
  Hydrophobic surface: 311.501  Hydrophilic surface: 112.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02902514
PUBCHEM-ZINC02569688