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PUBCHEM-ZINC05997441

MMsINC code: MMs03481442

Type: Neutral
Formula: C19H19N3O7
SMILES:   O(C(=O)CNC(=O)C(NC(OC)=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19N3O7/c1-28-19(25)21-16(11-13-5-3-2-4-6-13)18(24)20-12-17(23)29-15-9-7-14(8-10-15)22(26)27/h2-10,16H,11-12H2,1H3,(H,20,24)(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.375 g/mol  logS: -4.7726  SlogP: 1.58367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331566  Sterimol/B1: 2.23723  Sterimol/B2: 3.36493  Sterimol/B3: 3.57339
  Sterimol/B4: 9.85658  Sterimol/L: 19.4487 
 
 Surface and Volume Properties
  Accessible surface: 675.883  Positive charged surface: 386.812  Negative charged surface: 289.072  Volume: 356
  Hydrophobic surface: 473.07  Hydrophilic surface: 202.813
 
 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.