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NCID-ZINC04921496

 MMsINC code: MMs02416465
Type: Ionized
Formula: C12H16O4-2
SMILES:   O=C([O-])C(CCC1CCC=CCC1)C(=O)[O-]
InChI:   InChI=1/C12H18O4/c13-11(14)10(12(15)16)8-7-9-5-3-1-2-4-6-9/h1-2,9-10H,3-8H2,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -3.04221  SlogP: -0.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105389  Sterimol/B1: 2.54521  Sterimol/B2: 2.65273  Sterimol/B3: 4.30166
  Sterimol/B4: 5.48354  Sterimol/L: 13.6873 
 
 Surface and Volume Properties
  Accessible surface: 436.236  Positive charged surface: 248.167  Negative charged surface: 188.069  Volume: 218.25
  Hydrophobic surface: 246.236  Hydrophilic surface: 190
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02416464
NCID-ZINC04921496