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APOLLO-ZINC00154359

 MMsINC code: MMs00044457
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(C)c1nc(nc(OC)c1)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H12N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.66608  SlogP: 1.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101445  Sterimol/B1: 2.32702  Sterimol/B2: 2.37488  Sterimol/B3: 2.37707
  Sterimol/B4: 9.51656  Sterimol/L: 13.9733 
 
 Surface and Volume Properties
  Accessible surface: 476.686  Positive charged surface: 319.663  Negative charged surface: 151.488  Volume: 236.125
  Hydrophobic surface: 327.485  Hydrophilic surface: 149.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00044458
APOLLO-ZINC00154359