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PUBCHEM-ZINC05996022

 MMsINC code: MMs03479986
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(C)c1cc(ccc1OC)\C=C/C(O\N=C(/N)\c1ccccc1)=O
InChI:   InChI=1/C18H18N2O4/c1-22-15-10-8-13(12-16(15)23-2)9-11-17(21)24-20-18(19)14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,19,20)/b11-9-

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Potential Energy
Epot(MMFF94)=153.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.53481  SlogP: 2.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665366  Sterimol/B1: 2.4554  Sterimol/B2: 2.53384  Sterimol/B3: 5.21904
  Sterimol/B4: 8.91636  Sterimol/L: 17.2026 
 
 Surface and Volume Properties
  Accessible surface: 609.724  Positive charged surface: 414.429  Negative charged surface: 195.295  Volume: 310.375
  Hydrophobic surface: 506.159  Hydrophilic surface: 103.565
 
 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.