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ACROSORGANICS-ZINC02379460

 MMsINC code: MMs00013415
Type: Ionized
Formula: C10H16NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC=C)C(=O)[O-]
InChI:   InChI=1/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.76945  SlogP: 0.2057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110687  Sterimol/B1: 2.9404  Sterimol/B2: 3.3055  Sterimol/B3: 4.08147
  Sterimol/B4: 6.48208  Sterimol/L: 12.273 
 
 Surface and Volume Properties
  Accessible surface: 449.049  Positive charged surface: 269.333  Negative charged surface: 179.715  Volume: 212.875
  Hydrophobic surface: 236.125  Hydrophilic surface: 212.924
 
 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:


MMs00013414
ACROSORGANICS-ZINC02379460