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PUBCHEM-ZINC05352275

 MMsINC code: MMs03245819
Type: Ionized
Formula: C13H23O3-
SMILES:   O1CC1CC(CCCCC(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C13H24O3/c1-13(2,3)7-5-4-6-10(12(14)15)8-11-9-16-11/h10-11H,4-9H2,1-3H3,(H,14,15)/p-1/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.324 g/mol  logS: -4.03031  SlogP: 1.7479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0791064  Sterimol/B1: 2.32936  Sterimol/B2: 3.68465  Sterimol/B3: 4.47128
  Sterimol/B4: 4.7175  Sterimol/L: 15.2017 
 
 Surface and Volume Properties
  Accessible surface: 493.24  Positive charged surface: 313.162  Negative charged surface: 180.078  Volume: 249.375
  Hydrophobic surface: 352.485  Hydrophilic surface: 140.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03245818
PUBCHEM-ZINC05352275