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IBS-ZINC01759816

 MMsINC code: MMs01773083
Type: Neutral
Formula: C21H24N2O7
SMILES:   Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(OCc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C21H24N2O7/c1-21(2,3)30-20(26)22-18(12-14-6-10-17(24)11-7-14)19(25)29-13-15-4-8-16(9-5-15)23(27)28/h4-11,18,24H,12-13H2,1-3H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -5.25528  SlogP: 3.74597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586659  Sterimol/B1: 2.4406  Sterimol/B2: 4.08992  Sterimol/B3: 4.81988
  Sterimol/B4: 9.22818  Sterimol/L: 18.3357 
 
 Surface and Volume Properties
  Accessible surface: 698.393  Positive charged surface: 395.187  Negative charged surface: 303.206  Volume: 382.5
  Hydrophobic surface: 449.581  Hydrophilic surface: 248.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.