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NCID-ZINC01645965

 MMsINC code: MMs02286641
Type: Neutral
Formula: C12H16N2O5
SMILES:   O=C1NC(=O)N(C2=C1CCC2)COCCOC(=O)C
InChI:   InChI=1/C12H16N2O5/c1-8(15)19-6-5-18-7-14-10-4-2-3-9(10)11(16)13-12(14)17/h2-7H2,1H3,(H,13,16,17)

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Potential Energy
Epot(MMFF94)=4.76288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -0.99357  SlogP: 0.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182515  Sterimol/B1: 2.79503  Sterimol/B2: 3.74603  Sterimol/B3: 5.06117
  Sterimol/B4: 5.65737  Sterimol/L: 13.675 
 
 Surface and Volume Properties
  Accessible surface: 490.405  Positive charged surface: 331.432  Negative charged surface: 158.973  Volume: 240.625
  Hydrophobic surface: 311.392  Hydrophilic surface: 179.013
 
 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.