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AURORAFEINCHEMIE-ZINC02295758

 MMsINC code: MMs00452472
Type: Ionized
Formula: C15H18NO4-
SMILES:   O=C1N(CCCCCC(=O)[O-])C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/p-1/t9-,10+,12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.312 g/mol  logS: -1.28143  SlogP: 0.1038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885636  Sterimol/B1: 3.22375  Sterimol/B2: 4.04979  Sterimol/B3: 4.05252
  Sterimol/B4: 4.96275  Sterimol/L: 15.8167 
 
 Surface and Volume Properties
  Accessible surface: 502.929  Positive charged surface: 326.037  Negative charged surface: 176.892  Volume: 259.25
  Hydrophobic surface: 311.057  Hydrophilic surface: 191.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00452471
AURORAFEINCHEMIE-ZINC02295758