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NCID-ZINC01687706

 MMsINC code: MMs02320399
Type: Neutral
Formula: C20H22N2O7
SMILES:   O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)NC(C(O)C)C(OC)=O
InChI:   InChI=1/C20H22N2O7/c1-12-9-10-15(19(24)21-16(13(2)23)20(25)28-3)17(22(26)27)18(12)29-11-14-7-5-4-6-8-14/h4-10,13,16,23H,11H2,1-3H3,(H,21,24)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.403 g/mol  logS: -4.83283  SlogP: 2.40082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045782  Sterimol/B1: 2.33977  Sterimol/B2: 3.37739  Sterimol/B3: 4.80586
  Sterimol/B4: 8.00934  Sterimol/L: 19.938 
 
 Surface and Volume Properties
  Accessible surface: 657.591  Positive charged surface: 384.382  Negative charged surface: 273.209  Volume: 365
  Hydrophobic surface: 489.214  Hydrophilic surface: 168.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.