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CHEMBLOCK-ZINC04698045

 MMsINC code: MMs00570575
Type: Neutral
Formula: C16H20N2O4
SMILES:   O=C1NC(=O)N(COCCOCc2ccccc2C)C(=C1)C
InChI:   InChI=1/C16H20N2O4/c1-12-5-3-4-6-14(12)10-21-7-8-22-11-18-13(2)9-15(19)17-16(18)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=27.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.84582  SlogP: 2.20772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10036  Sterimol/B1: 3.65182  Sterimol/B2: 3.81629  Sterimol/B3: 4.28453
  Sterimol/B4: 6.07043  Sterimol/L: 14.1106 
 
 Surface and Volume Properties
  Accessible surface: 551.464  Positive charged surface: 353.94  Negative charged surface: 197.524  Volume: 294.5
  Hydrophobic surface: 413.963  Hydrophilic surface: 137.501
 
 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.