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PUBCHEM-ZINC02189053

 MMsINC code: MMs02883534
Type: Neutral
Formula: C20H19N3O7
SMILES:   O(CCOC(=O)C1C(NC(=O)NC1=C)c1cc([N+](=O)[O-])c(O)cc1)c1ccccc1
InChI:   InChI=1/C20H19N3O7/c1-12-17(19(25)30-10-9-29-14-5-3-2-4-6-14)18(22-20(26)21-12)13-7-8-16(24)15(11-13)23(27)28/h2-8,11,17-18,24H,1,9-10H2,(H2,21,22,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.386 g/mol  logS: -4.5205  SlogP: 2.5019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0835747  Sterimol/B1: 2.46888  Sterimol/B2: 5.55204  Sterimol/B3: 5.74573
  Sterimol/B4: 6.09017  Sterimol/L: 18.7324 
 
 Surface and Volume Properties
  Accessible surface: 670.814  Positive charged surface: 378.439  Negative charged surface: 292.375  Volume: 361.625
  Hydrophobic surface: 409.821  Hydrophilic surface: 260.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.