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AURORAFEINCHEMIE-ZINC02424723

 MMsINC code: MMs00453371
Type: Neutral
Formula: C10H18N2O3
SMILES:   OC(=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)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -1.65582  SlogP: 0.9709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100943  Sterimol/B1: 2.52777  Sterimol/B2: 2.56082  Sterimol/B3: 4.23346
  Sterimol/B4: 7.38434  Sterimol/L: 13.636 
 
 Surface and Volume Properties
  Accessible surface: 464.303  Positive charged surface: 303.014  Negative charged surface: 161.289  Volume: 217.375
  Hydrophobic surface: 223.19  Hydrophilic surface: 241.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00453372
AURORAFEINCHEMIE-ZINC02424723