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ENAMINE-ZINC05391171

 MMsINC code: MMs01608666
Type: Neutral
Formula: C20H24N2O7
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(OC(C(=O)NCCC=1CCCCC=1)C)=O
InChI:   InChI=1/C20H24N2O7/c1-13(19(23)21-8-7-14-5-3-2-4-6-14)29-20(24)15-11-17-18(28-10-9-27-17)12-16(15)22(25)26/h5,11-13H,2-4,6-10H2,1H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.419 g/mol  logS: -5.27357  SlogP: 2.918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659522  Sterimol/B1: 1.969  Sterimol/B2: 3.86754  Sterimol/B3: 5.73001
  Sterimol/B4: 7.13672  Sterimol/L: 20.8713 
 
 Surface and Volume Properties
  Accessible surface: 689.999  Positive charged surface: 459.876  Negative charged surface: 230.122  Volume: 365.25
  Hydrophobic surface: 505.586  Hydrophilic surface: 184.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.