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CHEMBRIDGE-ZINC01190424

 MMsINC code: MMs00684565
Type: Neutral
Formula: C20H19N3O6
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C20H19N3O6/c1-11-3-5-13(6-4-11)10-29-19(25)17-12(2)21-20(26)22-18(17)14-7-8-16(24)15(9-14)23(27)28/h3-9,18,24H,10H2,1-2H3,(H2,21,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -5.18766  SlogP: 3.34202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169877  Sterimol/B1: 3.07511  Sterimol/B2: 5.42956  Sterimol/B3: 5.69624
  Sterimol/B4: 7.10399  Sterimol/L: 15.6822 
 
 Surface and Volume Properties
  Accessible surface: 619.871  Positive charged surface: 325.357  Negative charged surface: 294.514  Volume: 351.375
  Hydrophobic surface: 377.195  Hydrophilic surface: 242.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.