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PUBCHEM-ZINC05853458

 MMsINC code: MMs03418227
Type: Neutral
Formula: C11H14N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(C#CC)=C1C
InChI:   InChI=1/C11H14N2O4/c1-3-4-9-8(2)10(15)12-11(16)13(9)7-17-6-5-14/h14H,5-7H2,1-2H3,(H,12,15,16)

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Potential Energy
Epot(MMFF94)=-6.75359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -1.51746  SlogP: -0.198092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221757  Sterimol/B1: 1.969  Sterimol/B2: 3.23062  Sterimol/B3: 4.38542
  Sterimol/B4: 9.08011  Sterimol/L: 11.5181 
 
 Surface and Volume Properties
  Accessible surface: 458.601  Positive charged surface: 316.662  Negative charged surface: 141.939  Volume: 219.25
  Hydrophobic surface: 275.829  Hydrophilic surface: 182.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.