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AURORAFEINCHEMIE-ZINC02424723

 MMsINC code: MMs00453372
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.09992 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: 0.117998  Sterimol/B1: 2.49943  Sterimol/B2: 2.54881  Sterimol/B3: 4.65156
  Sterimol/B4: 7.0728  Sterimol/L: 13.234 
 
 Surface and Volume Properties
  Accessible surface: 452.393  Positive charged surface: 283.238  Negative charged surface: 169.155  Volume: 215.25
  Hydrophobic surface: 228.884  Hydrophilic surface: 223.509
 
 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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MMs00453371
AURORAFEINCHEMIE-ZINC02424723