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ANALYTICONDISCOVERY-ZINC05414837

 MMsINC code: MMs00037059
Type: Neutral
Formula: C13H24N2O3
SMILES:   OC(=O)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C13H24N2O3/c1-4-10-8-15(13(18)14-9(2)3)6-5-11(10)7-12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=13.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.346 g/mol  logS: -1.37622  SlogP: 1.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127599  Sterimol/B1: 2.09928  Sterimol/B2: 3.13653  Sterimol/B3: 4.57986
  Sterimol/B4: 7.31808  Sterimol/L: 14.405 
 
 Surface and Volume Properties
  Accessible surface: 488.488  Positive charged surface: 356.605  Negative charged surface: 131.883  Volume: 259.5
  Hydrophobic surface: 312.038  Hydrophilic surface: 176.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00037060
ANALYTICONDISCOVERY-ZINC05414837