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CHEMBRIDGE-ZINC02837309

 MMsINC code: MMs00723198
Type: Neutral
Formula: C24H19NO4
SMILES:   O=C1c2c(cccc2)C(=O)C1([N+](=O)[O-])C(c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C24H19NO4/c1-2-16-12-14-18(15-13-16)21(17-8-4-3-5-9-17)24(25(28)29)22(26)19-10-6-7-11-20(19)23(24)27/h3-15,21H,2H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=119.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -7.36522  SlogP: 4.47557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.23481  Sterimol/B1: 2.76176  Sterimol/B2: 3.88805  Sterimol/B3: 6.61399
  Sterimol/B4: 6.91864  Sterimol/L: 15.1982 
 
 Surface and Volume Properties
  Accessible surface: 590.786  Positive charged surface: 305.748  Negative charged surface: 285.038  Volume: 357.625
  Hydrophobic surface: 465.121  Hydrophilic surface: 125.665
 
 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.