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CHEMDIV-ZINC03908551

 MMsINC code: MMs00920305
Type: Neutral
Formula: C14H14N2O4
SMILES:   o1nc(cc1-c1ccccc1O)C(=O)N1CCOCC1
InChI:   InChI=1/C14H14N2O4/c17-12-4-2-1-3-10(12)13-9-11(15-20-13)14(18)16-5-7-19-8-6-16/h1-4,9,17H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -2.549  SlogP: 1.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574841  Sterimol/B1: 2.37817  Sterimol/B2: 2.73508  Sterimol/B3: 4.04869
  Sterimol/B4: 5.20161  Sterimol/L: 16.0436 
 
 Surface and Volume Properties
  Accessible surface: 492.402  Positive charged surface: 330.85  Negative charged surface: 161.552  Volume: 246
  Hydrophobic surface: 380.438  Hydrophilic surface: 111.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.