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ASINEX-ZINC02053441

 MMsINC code: MMs00261226
Type: Neutral
Formula: C16H9NO4
SMILES:   O=C1/C(/c2c(cccc2)C1=O)=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H9NO4/c18-15-13-4-2-1-3-12(13)14(16(15)19)9-10-5-7-11(8-6-10)17(20)21/h1-9H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.251 g/mol  logS: -5.21708  SlogP: 2.9008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261882  Sterimol/B1: 2.43334  Sterimol/B2: 2.57855  Sterimol/B3: 3.01998
  Sterimol/B4: 6.18651  Sterimol/L: 15.9213 
 
 Surface and Volume Properties
  Accessible surface: 477.304  Positive charged surface: 201.841  Negative charged surface: 275.463  Volume: 245
  Hydrophobic surface: 319.465  Hydrophilic surface: 157.839
 
 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


MMs00261227
ASINEX-ZINC02053441