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ASINEX-ZINC04945555

 MMsINC code: MMs00410572
Type: Neutral
Formula: C13H14N2O4
SMILES:   O(C)c1ccc(OC)cc1-c1n[nH]c(C(O)=O)c1C
InChI:   InChI=1/C13H14N2O4/c1-7-11(14-15-12(7)13(16)17)9-6-8(18-2)4-5-10(9)19-3/h4-6H,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=58.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.59965  SlogP: 2.10052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055097  Sterimol/B1: 2.23419  Sterimol/B2: 2.98547  Sterimol/B3: 4.13018
  Sterimol/B4: 7.81801  Sterimol/L: 14.2985 
 
 Surface and Volume Properties
  Accessible surface: 477.881  Positive charged surface: 345.422  Negative charged surface: 132.458  Volume: 240.75
  Hydrophobic surface: 313.254  Hydrophilic surface: 164.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00410573
ASINEX-ZINC04945555