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AURORAFEINCHEMIE-ZINC05218575

 MMsINC code: MMs00472963
Type: Neutral
Formula: C12H22N2O3
SMILES:   OC(=O)C(NC(=O)N1CCCCC1)CC(C)C
InChI:   InChI=1/C12H22N2O3/c1-9(2)8-10(11(15)16)13-12(17)14-6-4-3-5-7-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=10.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.80775  SlogP: 1.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143608  Sterimol/B1: 2.39039  Sterimol/B2: 2.96446  Sterimol/B3: 4.26151
  Sterimol/B4: 7.26688  Sterimol/L: 13.2083 
 
 Surface and Volume Properties
  Accessible surface: 485.376  Positive charged surface: 354.727  Negative charged surface: 130.649  Volume: 244.375
  Hydrophobic surface: 332.813  Hydrophilic surface: 152.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00472964
AURORAFEINCHEMIE-ZINC05218575