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ENAMINE-ZINC03513576

MMsINC code: MMs01484556

Type: Neutral
Formula: C19H18N2O8
SMILES:   O(C)c1ccccc1NC(=O)C(OC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)C
InChI:   InChI=1/C19H18N2O8/c1-11(17(22)20-15-6-4-5-7-16(15)27-2)29-19(24)13-8-12(18(23)28-3)9-14(10-13)21(25)26/h4-11H,1-3H3,(H,20,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.359 g/mol  logS: -5.31259  SlogP: 2.574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481867  Sterimol/B1: 2.00448  Sterimol/B2: 3.96711  Sterimol/B3: 6.25955
  Sterimol/B4: 6.84447  Sterimol/L: 19.9336 
 
 Surface and Volume Properties
  Accessible surface: 674.93  Positive charged surface: 402.133  Negative charged surface: 272.797  Volume: 353
  Hydrophobic surface: 461.414  Hydrophilic surface: 213.516
 
 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.