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ENAMINE-ZINC05391172

MMsINC code: MMs01608667

Type: Neutral
Formula: C15H16N2O7
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(OC(C(=O)NC1CC1)C)=O
InChI:   InChI=1/C15H16N2O7/c1-8(14(18)16-9-2-3-9)24-15(19)10-6-12-13(23-5-4-22-12)7-11(10)17(20)21/h6-9H,2-5H2,1H3,(H,16,18)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.3 g/mol  logS: -3.8586  SlogP: 1.1899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274739  Sterimol/B1: 2.54328  Sterimol/B2: 3.77511  Sterimol/B3: 3.93156
  Sterimol/B4: 7.08363  Sterimol/L: 17.2583 
 
 Surface and Volume Properties
  Accessible surface: 573.68  Positive charged surface: 352.118  Negative charged surface: 221.562  Volume: 288.875
  Hydrophobic surface: 355.653  Hydrophilic surface: 218.027
 
 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.