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ACROSORGANICS-ZINC02392348

 MMsINC code: MMs00013624
Type: Ionized
Formula: C11H18NO5-
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)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=31.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.267 g/mol  logS: -1.3217  SlogP: -0.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151104  Sterimol/B1: 2.08792  Sterimol/B2: 3.7941  Sterimol/B3: 4.1743
  Sterimol/B4: 4.99371  Sterimol/L: 11.9988 
 
 Surface and Volume Properties
  Accessible surface: 446.078  Positive charged surface: 291.898  Negative charged surface: 154.18  Volume: 230
  Hydrophobic surface: 267.417  Hydrophilic surface: 178.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00013623
ACROSORGANICS-ZINC02392348