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CHEMBRIDGE-ZINC02836052

 MMsINC code: MMs00722795
Type: Neutral
Formula: C16H16N2O4
SMILES:   o1nc(cc1COc1ccccc1OCc1onc(c1)C)C
InChI:   InChI=1/C16H16N2O4/c1-11-7-13(21-17-11)9-19-15-5-3-4-6-16(15)20-10-14-8-12(2)18-22-14/h3-8H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -3.24676  SlogP: 3.97024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584356  Sterimol/B1: 2.38613  Sterimol/B2: 2.89287  Sterimol/B3: 3.92318
  Sterimol/B4: 10.4673  Sterimol/L: 14.8153 
 
 Surface and Volume Properties
  Accessible surface: 582.341  Positive charged surface: 322.423  Negative charged surface: 259.918  Volume: 280.5
  Hydrophobic surface: 509.326  Hydrophilic surface: 73.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.