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ACROSORGANICS-ZINC02579389

 MMsINC code: MMs00014781
Type: Neutral
Formula: C11H19NO5
SMILES:   OC1CC(N(CC1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C11H19NO5/c1-11(2,3)17-10(16)12-5-4-7(13)6-8(12)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=56.8701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.275 g/mol  logS: -1.06125  SlogP: 0.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133303  Sterimol/B1: 2.32889  Sterimol/B2: 4.70525  Sterimol/B3: 4.89007
  Sterimol/B4: 5.04397  Sterimol/L: 11.9764 
 
 Surface and Volume Properties
  Accessible surface: 451.757  Positive charged surface: 330.044  Negative charged surface: 121.713  Volume: 228.625
  Hydrophobic surface: 274.522  Hydrophilic surface: 177.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00014782
ACROSORGANICS-ZINC02579389