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ASINEX-ZINC04298564

 MMsINC code: MMs00323336
Type: Neutral
Formula: C11H19NO3
SMILES:   OC(=O)CCC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C11H19NO3/c1-8-4-3-5-9(2)12(8)10(13)6-7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/t8-,9+

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Potential Energy
Epot(MMFF94)=115.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -0.82537  SlogP: 1.6407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713828  Sterimol/B1: 2.15645  Sterimol/B2: 2.97216  Sterimol/B3: 2.98024
  Sterimol/B4: 7.06737  Sterimol/L: 13.1771 
 
 Surface and Volume Properties
  Accessible surface: 413.888  Positive charged surface: 300.933  Negative charged surface: 112.955  Volume: 211.25
  Hydrophobic surface: 268.925  Hydrophilic surface: 144.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00323337
ASINEX-ZINC04298564