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CHEMSTAR-ZINC04150997

 MMsINC code: MMs01109137
Type: Neutral
Formula: C19H15NO4
SMILES:   O=C1/C(/c2c(cccc2)C1=O)=C/c1cc([N+](=O)[O-])c(cc1)C(C)C
InChI:   InChI=1/C19H15NO4/c1-11(2)13-8-7-12(10-17(13)20(23)24)9-16-14-5-3-4-6-15(14)18(21)19(16)22/h3-11H,1-2H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.332 g/mol  logS: -6.40799  SlogP: 4.0242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0974146  Sterimol/B1: 3.35251  Sterimol/B2: 3.51157  Sterimol/B3: 4.11532
  Sterimol/B4: 6.6828  Sterimol/L: 14.4859 
 
 Surface and Volume Properties
  Accessible surface: 534.751  Positive charged surface: 255.086  Negative charged surface: 279.666  Volume: 295.75
  Hydrophobic surface: 328.073  Hydrophilic surface: 206.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.