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CHEMDIV-ZINC03908125

 MMsINC code: MMs00919987
Type: Neutral
Formula: C15H16N2O4
SMILES:   o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)NCC=C
InChI:   InChI=1/C15H16N2O4/c1-4-7-16-15(18)11-9-13(21-17-11)10-5-6-12(19-2)14(8-10)20-3/h4-6,8-9H,1,7H2,2-3H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -3.32245  SlogP: 2.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110424  Sterimol/B1: 2.12094  Sterimol/B2: 2.72421  Sterimol/B3: 2.77825
  Sterimol/B4: 7.39519  Sterimol/L: 18.8417 
 
 Surface and Volume Properties
  Accessible surface: 558.803  Positive charged surface: 372.832  Negative charged surface: 185.971  Volume: 271.5
  Hydrophobic surface: 397.463  Hydrophilic surface: 161.34
 
 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.