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AURORAFEINCHEMIE-ZINC00545413

 MMsINC code: MMs00447595
Type: Neutral
Formula: C12H22N2O3
SMILES:   O(C(=O)C(NC(=O)NC1CCCC1)C(C)C)C
InChI:   InChI=1/C12H22N2O3/c1-8(2)10(11(15)17-3)14-12(16)13-9-6-4-5-7-9/h8-10H,4-7H2,1-3H3,(H2,13,14,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=17.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.69917  SlogP: 1.4258  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0832755  Sterimol/B1: 2.08123  Sterimol/B2: 2.49045  Sterimol/B3: 4.85556
  Sterimol/B4: 6.1646  Sterimol/L: 14.8912 
 
 Surface and Volume Properties
  Accessible surface: 497.153  Positive charged surface: 377.76  Negative charged surface: 119.393  Volume: 246.75
  Hydrophobic surface: 382.385  Hydrophilic surface: 114.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.