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NCID-ZINC01629021

 MMsINC code: MMs02274676
Type: Neutral
Formula: C11H14N2O3
SMILES:   OC1CCC(N2C=C(C)C(=O)NC2=O)C=C1
InChI:   InChI=1/C11H14N2O3/c1-7-6-13(11(16)12-10(7)15)8-2-4-9(14)5-3-8/h2,4,6,8-9,14H,3,5H2,1H3,(H,12,15,16)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=21.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.17967  SlogP: 0.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179865  Sterimol/B1: 1.98363  Sterimol/B2: 3.672  Sterimol/B3: 3.89558
  Sterimol/B4: 7.10684  Sterimol/L: 11.2837 
 
 Surface and Volume Properties
  Accessible surface: 405.263  Positive charged surface: 257.859  Negative charged surface: 147.404  Volume: 202.5
  Hydrophobic surface: 223.115  Hydrophilic surface: 182.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.