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ACROSORGANICS-ZINC02149699

 MMsINC code: MMs00012965
Type: Ionized
Formula: C11H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -2.63727  SlogP: 0.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150239  Sterimol/B1: 2.26601  Sterimol/B2: 3.0513  Sterimol/B3: 4.94377
  Sterimol/B4: 6.59507  Sterimol/L: 12.4014 
 
 Surface and Volume Properties
  Accessible surface: 468.422  Positive charged surface: 309.726  Negative charged surface: 158.695  Volume: 234.875
  Hydrophobic surface: 273.477  Hydrophilic surface: 194.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00012964
ACROSORGANICS-ZINC02149699