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CHEMBLOCK-ZINC04697968

 MMsINC code: MMs00570481
Type: Neutral
Formula: C15H18N2O4
SMILES:   O=C1NC(=O)N(C=C1)COCCOCc1ccccc1C
InChI:   InChI=1/C15H18N2O4/c1-12-4-2-3-5-13(12)10-20-8-9-21-11-17-7-6-14(18)16-15(17)19/h2-7H,8-11H2,1H3,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.53966  SlogP: 1.81762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642982  Sterimol/B1: 3.44803  Sterimol/B2: 3.49928  Sterimol/B3: 4.01836
  Sterimol/B4: 6.07438  Sterimol/L: 14.3171 
 
 Surface and Volume Properties
  Accessible surface: 541.727  Positive charged surface: 341.268  Negative charged surface: 200.459  Volume: 275
  Hydrophobic surface: 400.244  Hydrophilic surface: 141.483
 
 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.