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CHEMBRIDGE-ZINC01129305

 MMsINC code: MMs00666685
Type: Neutral
Formula: C21H24N2O7
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(C(C)C)C(OCc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C21H24N2O7/c1-13(2)19(21(25)30-12-14-5-8-16(9-6-14)23(26)27)22-20(24)15-7-10-17(28-3)18(11-15)29-4/h5-11,13,19H,12H2,1-4H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -5.32882  SlogP: 3.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640678  Sterimol/B1: 2.45728  Sterimol/B2: 4.54148  Sterimol/B3: 4.95874
  Sterimol/B4: 6.61297  Sterimol/L: 21.348 
 
 Surface and Volume Properties
  Accessible surface: 704.369  Positive charged surface: 435.554  Negative charged surface: 268.815  Volume: 382.375
  Hydrophobic surface: 510.849  Hydrophilic surface: 193.52
 
 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.