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APOLLO-ZINC04272120

 MMsINC code: MMs00057272
Type: Neutral
Formula: C13H14N2O4
SMILES:   OC(=O)\C=C\c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C13H14N2O4/c16-13(17)6-4-10-3-5-11(12(9-10)15(18)19)14-7-1-2-8-14/h3-6,9H,1-2,7-8H2,(H,16,17)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -3.13012  SlogP: 2.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537604  Sterimol/B1: 2.87617  Sterimol/B2: 3.47534  Sterimol/B3: 3.53367
  Sterimol/B4: 6.5276  Sterimol/L: 14.8617 
 
 Surface and Volume Properties
  Accessible surface: 471.253  Positive charged surface: 267.666  Negative charged surface: 203.588  Volume: 237.625
  Hydrophobic surface: 284.3  Hydrophilic surface: 186.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00057273
APOLLO-ZINC04272120