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PUBCHEM-ZINC06256064

 MMsINC code: MMs03641518
Type: Ionized
Formula: C10H17N2O3-
SMILES:   O=C([O-])C(NC(=O)NCC=C)CC(C)C
InChI:   InChI=1/C10H18N2O3/c1-4-5-11-10(15)12-8(9(13)14)6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.91627  SlogP: -0.3638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116534  Sterimol/B1: 2.24454  Sterimol/B2: 3.06802  Sterimol/B3: 4.92675
  Sterimol/B4: 6.4774  Sterimol/L: 13.3898 
 
 Surface and Volume Properties
  Accessible surface: 457  Positive charged surface: 286.864  Negative charged surface: 170.136  Volume: 216.625
  Hydrophobic surface: 231.754  Hydrophilic surface: 225.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03641517
PUBCHEM-ZINC06256064