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ASINEX-ZINC01893444

 MMsINC code: MMs00259556
Type: Neutral
Formula: C19H16N2O7
SMILES:   O1c2c(ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C(C)=C(CCC)
C1=O
InChI:   InChI=1/C19H16N2O7/c1-3-4-15-11(2)14-7-6-13(10-18(14)28-19(15)22)27-17-8-5-12(20(23)24)9-16(17)21(25)26/h5-10H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.344 g/mol  logS: -7.51196  SlogP: 4.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527138  Sterimol/B1: 3.72109  Sterimol/B2: 4.04073  Sterimol/B3: 4.89287
  Sterimol/B4: 4.93314  Sterimol/L: 19.1144 
 
 Surface and Volume Properties
  Accessible surface: 605.639  Positive charged surface: 283.95  Negative charged surface: 321.689  Volume: 330.25
  Hydrophobic surface: 369.922  Hydrophilic surface: 235.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.