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AURORAFEINCHEMIE-ZINC06666698

 MMsINC code: MMs00479083
Type: Neutral
Formula: C18H20N2O4
SMILES:   O1CC\C(=C(\Nc2ccc(N\C(\C)=C\3/CCOC/3=O)cc2)/C)\C1=O
InChI:   InChI=1/C18H20N2O4/c1-11(15-7-9-23-17(15)21)19-13-3-5-14(6-4-13)20-12(2)16-8-10-24-18(16)22/h3-6,19-20H,7-10H2,1-2H3/b15-11-,16-12+

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Potential Energy
Epot(MMFF94)=101.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -3.0323  SlogP: 2.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114311  Sterimol/B1: 2.02193  Sterimol/B2: 3.83862  Sterimol/B3: 5.08264
  Sterimol/B4: 6.251  Sterimol/L: 17.0304 
 
 Surface and Volume Properties
  Accessible surface: 572.942  Positive charged surface: 375.186  Negative charged surface: 197.756  Volume: 311.75
  Hydrophobic surface: 427.916  Hydrophilic surface: 145.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.