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IBS-ZINC02394556

 MMsINC code: MMs01849714
Type: Neutral
Formula: C21H16N2O6
SMILES:   O(C)c1cc\2c(NC(=O)/C/2=C/c2cc([N+](=O)[O-])c3c(cccc3)c2O)cc1
OC
InChI:   InChI=1/C21H16N2O6/c1-28-18-9-14-15(21(25)22-16(14)10-19(18)29-2)7-11-8-17(23(26)27)12-5-3-4-6-13(12)20(11)24/h3-10,24H,1-2H3,(H,22,25)/b15-7+

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Potential Energy
Epot(MMFF94)=169.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.367 g/mol  logS: -6.3996  SlogP: 3.9635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885424  Sterimol/B1: 2.53363  Sterimol/B2: 2.66466  Sterimol/B3: 5.68357
  Sterimol/B4: 8.88354  Sterimol/L: 15.4294 
 
 Surface and Volume Properties
  Accessible surface: 572.538  Positive charged surface: 335.636  Negative charged surface: 230.309  Volume: 342.25
  Hydrophobic surface: 376.255  Hydrophilic surface: 196.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.