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AURORAFEINCHEMIE-ZINC04040923

 MMsINC code: MMs00463980
Type: Ionized
Formula: C19H31NO4
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]C(C[O-])(CO)C)C1=O
InChI:   InChI=1/C19H30NO4/c1-12-5-4-6-18(2)8-16-13(7-15(12)18)14(17(23)24-16)9-20-19(3,10-21)11-22/h13-16,20-21H,1,4-11H2,2-3H3/q-1/p+1/t13-,14-,15+,16-,18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=48.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -3.12434  SlogP: 1.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796013  Sterimol/B1: 2.6941  Sterimol/B2: 3.38212  Sterimol/B3: 5.36265
  Sterimol/B4: 5.68094  Sterimol/L: 16.9578 
 
 Surface and Volume Properties
  Accessible surface: 571.17  Positive charged surface: 397.949  Negative charged surface: 173.221  Volume: 344
  Hydrophobic surface: 381.375  Hydrophilic surface: 189.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs00463979
AURORAFEINCHEMIE-ZINC04040923