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CHEMDIV-ZINC04035379

 MMsINC code: MMs00923695
Type: Neutral
Formula: C16H20N2O4
SMILES:   O1CCCC1CNC(=O)C1ON=C(C1)c1cc(OC)ccc1
InChI:   InChI=1/C16H20N2O4/c1-20-12-5-2-4-11(8-12)14-9-15(22-18-14)16(19)17-10-13-6-3-7-21-13/h2,4-5,8,13,15H,3,6-7,9-10H2,1H3,(H,17,19)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.86607  SlogP: 1.4834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614815  Sterimol/B1: 2.69003  Sterimol/B2: 2.95584  Sterimol/B3: 4.85514
  Sterimol/B4: 6.13145  Sterimol/L: 18.1404 
 
 Surface and Volume Properties
  Accessible surface: 579.708  Positive charged surface: 410.578  Negative charged surface: 169.13  Volume: 292.5
  Hydrophobic surface: 468.358  Hydrophilic surface: 111.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.