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ENAMINE-ZINC02643379

 MMsINC code: MMs01270314
Type: Neutral
Formula: C20H15N3O5
SMILES:   o1c(nnc1COC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)-c1ccccc1
InChI:   InChI=1/C20H15N3O5/c1-12(23-18(24)14-9-5-6-10-15(14)19(23)25)20(26)27-11-16-21-22-17(28-16)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.356 g/mol  logS: -6.23686  SlogP: 2.7309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371821  Sterimol/B1: 2.37751  Sterimol/B2: 3.78911  Sterimol/B3: 4.55673
  Sterimol/B4: 5.4485  Sterimol/L: 21.1325 
 
 Surface and Volume Properties
  Accessible surface: 641.966  Positive charged surface: 342.455  Negative charged surface: 299.511  Volume: 334.125
  Hydrophobic surface: 450.947  Hydrophilic surface: 191.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.