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ASINEX-ZINC04697740

 MMsINC code: MMs00361190
Type: Neutral
Formula: C17H16N2O4
SMILES:   O=C1N(C(=O)C2C1C1CCC2C=C1)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C17H16N2O4/c1-9-2-7-12(8-13(9)19(22)23)18-16(20)14-10-3-4-11(6-5-10)15(14)17(18)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3/t10-,11+,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -3.82769  SlogP: 2.60482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586236  Sterimol/B1: 3.35019  Sterimol/B2: 3.70654  Sterimol/B3: 3.86804
  Sterimol/B4: 5.34676  Sterimol/L: 14.5639 
 
 Surface and Volume Properties
  Accessible surface: 503.11  Positive charged surface: 275.476  Negative charged surface: 227.634  Volume: 276.875
  Hydrophobic surface: 343.293  Hydrophilic surface: 159.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.