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ACROSORGANICS-ZINC02579368

 MMsINC code: MMs00014772
Type: Neutral
Formula: C12H21NO5
SMILES:   OC1CC(CC1NC(OC(C)(C)C)=O)C(OC)=O
InChI:   InChI=1/C12H21NO5/c1-12(2,3)18-11(16)13-8-5-7(6-9(8)14)10(15)17-4/h7-9,14H,5-6H2,1-4H3,(H,13,16)/t7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=42.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.302 g/mol  logS: -1.33605  SlogP: 0.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918934  Sterimol/B1: 2.74039  Sterimol/B2: 3.70704  Sterimol/B3: 4.48343
  Sterimol/B4: 4.72774  Sterimol/L: 15.6857 
 
 Surface and Volume Properties
  Accessible surface: 507.792  Positive charged surface: 391.446  Negative charged surface: 116.347  Volume: 249.375
  Hydrophobic surface: 342.895  Hydrophilic surface: 164.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.