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AURORAFEINCHEMIE-ZINC02421881

 MMsINC code: MMs00453344
Type: Neutral
Formula: C11H22N2O3
SMILES:   O(C(=O)C(NC(=O)NC(C)C)C(CC)C)C
InChI:   InChI=1/C11H22N2O3/c1-6-8(4)9(10(14)16-5)13-11(15)12-7(2)3/h7-9H,6H2,1-5H3,(H2,12,13,15)/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -1.91289  SlogP: 1.2817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109999  Sterimol/B1: 2.06816  Sterimol/B2: 2.61839  Sterimol/B3: 4.5189
  Sterimol/B4: 7.79848  Sterimol/L: 13.794 
 
 Surface and Volume Properties
  Accessible surface: 486.496  Positive charged surface: 360.886  Negative charged surface: 125.609  Volume: 241.125
  Hydrophobic surface: 326.399  Hydrophilic surface: 160.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.