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CHEMDIV-ZINC06873349

 MMsINC code: MMs01050295
Type: Neutral
Formula: C13H14N2O4
SMILES:   o1nc(cc1C(=O)NCCOC)-c1ccccc1O
InChI:   InChI=1/C13H14N2O4/c1-18-7-6-14-13(17)12-8-10(15-19-12)9-4-2-3-5-11(9)16/h2-5,8,16H,6-7H2,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.50615  SlogP: 1.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149271  Sterimol/B1: 2.38143  Sterimol/B2: 2.75197  Sterimol/B3: 3.45783
  Sterimol/B4: 5.70285  Sterimol/L: 17.3471 
 
 Surface and Volume Properties
  Accessible surface: 510.836  Positive charged surface: 344.83  Negative charged surface: 166.006  Volume: 242
  Hydrophobic surface: 384.635  Hydrophilic surface: 126.201
 
 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: no related molecules available.