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AURORAFEINCHEMIE-ZINC02102842

 MMsINC code: MMs00449966
Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)C(NC(=O)NC(CCCC(C)C)C)C
InChI:   InChI=1/C12H24N2O3/c1-8(2)6-5-7-9(3)13-12(17)14-10(4)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.24711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.84445  SlogP: 1.9735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855349  Sterimol/B1: 1.9862  Sterimol/B2: 2.63411  Sterimol/B3: 5.06202
  Sterimol/B4: 7.0077  Sterimol/L: 15.6848 
 
 Surface and Volume Properties
  Accessible surface: 530.528  Positive charged surface: 373.577  Negative charged surface: 156.951  Volume: 257.125
  Hydrophobic surface: 304.554  Hydrophilic surface: 225.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00449967
AURORAFEINCHEMIE-ZINC02102842