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AURORAFEINCHEMIE-ZINC00545543

 MMsINC code: MMs00447597
Type: Neutral
Formula: C12H22N2O3
SMILES:   O(C(=O)C(NC(=O)N1CCCC1)CC(C)C)C
InChI:   InChI=1/C12H22N2O3/c1-9(2)8-10(11(15)17-3)13-12(16)14-6-4-5-7-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=22.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -2.01831  SlogP: 1.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957321  Sterimol/B1: 2.27675  Sterimol/B2: 2.60092  Sterimol/B3: 4.8785
  Sterimol/B4: 6.91173  Sterimol/L: 13.5468 
 
 Surface and Volume Properties
  Accessible surface: 498.756  Positive charged surface: 394.684  Negative charged surface: 104.072  Volume: 248.375
  Hydrophobic surface: 396.174  Hydrophilic surface: 102.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.