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ASINEX-ZINC04018436

 MMsINC code: MMs00296881
Type: Ionized
Formula: C13H22NO5-
SMILES:   OC(C(CO)(C)C)C(=O)NC1CC(CCC1)C(=O)[O-]
InChI:   InChI=1/C13H23NO5/c1-13(2,7-15)10(16)11(17)14-9-5-3-4-8(6-9)12(18)19/h8-10,15-16H,3-7H2,1-2H3,(H,14,17)(H,18,19)/p-1/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.321 g/mol  logS: -0.93203  SlogP: -1.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998506  Sterimol/B1: 2.51483  Sterimol/B2: 3.57859  Sterimol/B3: 4.20871
  Sterimol/B4: 5.41891  Sterimol/L: 13.4997 
 
 Surface and Volume Properties
  Accessible surface: 486.337  Positive charged surface: 320.382  Negative charged surface: 165.954  Volume: 260.25
  Hydrophobic surface: 274.386  Hydrophilic surface: 211.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00296880
ASINEX-ZINC04018436