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ASINEX-ZINC04943969

 MMsINC code: MMs00408545
Type: Neutral
Formula: C17H28N2O5
SMILES:   O(C(=O)CC1N(CCNC1=O)C(OC(C)(C)C)=O)C1CCCCC1
InChI:   InChI=1/C17H28N2O5/c1-17(2,3)24-16(22)19-10-9-18-15(21)13(19)11-14(20)23-12-7-5-4-6-8-12/h12-13H,4-11H2,1-3H3,(H,18,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=80.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.42 g/mol  logS: -2.79821  SlogP: 1.9879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182442  Sterimol/B1: 3.48946  Sterimol/B2: 3.9577  Sterimol/B3: 3.995
  Sterimol/B4: 8.56005  Sterimol/L: 13.2453 
 
 Surface and Volume Properties
  Accessible surface: 562.052  Positive charged surface: 442.861  Negative charged surface: 119.191  Volume: 326.125
  Hydrophobic surface: 442.361  Hydrophilic surface: 119.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.