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MAYBRIDGE-ZINC00110507

 MMsINC code: MMs02133347
Type: Neutral
Formula: C14H14N2O5
SMILES:   o1nc(C(C)(C)C)c(c1)C(Oc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C14H14N2O5/c1-14(2,3)12-11(8-20-15-12)13(17)21-10-6-4-9(5-7-10)16(18)19/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -3.85422  SlogP: 3.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100431  Sterimol/B1: 2.30078  Sterimol/B2: 2.96707  Sterimol/B3: 5.11443
  Sterimol/B4: 6.10543  Sterimol/L: 14.9255 
 
 Surface and Volume Properties
  Accessible surface: 499.236  Positive charged surface: 229.918  Negative charged surface: 269.318  Volume: 256.5
  Hydrophobic surface: 334.209  Hydrophilic surface: 165.027
 
 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.