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CHEMBRIDGE-ZINC02831692

 MMsINC code: MMs00722097
Type: Neutral
Formula: C24H19NO4
SMILES:   O=C1c2c(cccc2)C(=O)C1([N+](=O)[O-])C(c1cc(cc(c1)C)C)c1ccccc1
InChI:   InChI=1/C24H19NO4/c1-15-12-16(2)14-18(13-15)21(17-8-4-3-5-9-17)24(25(28)29)22(26)19-10-6-7-11-20(19)23(24)27/h3-14,21H,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=118.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -7.32392  SlogP: 4.53004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.413936  Sterimol/B1: 2.07186  Sterimol/B2: 4.81776  Sterimol/B3: 6.55049
  Sterimol/B4: 7.4884  Sterimol/L: 13.1751 
 
 Surface and Volume Properties
  Accessible surface: 583.446  Positive charged surface: 298.149  Negative charged surface: 285.297  Volume: 358.75
  Hydrophobic surface: 482.441  Hydrophilic surface: 101.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.