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ACROSORGANICS-ZINC03123571

 MMsINC code: MMs00014991
Type: Ionized
Formula: C8H14NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C8H15NO5/c1-8(2,3)14-7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=13.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.202 g/mol  logS: -0.87531  SlogP: -1.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143146  Sterimol/B1: 2.18377  Sterimol/B2: 2.96562  Sterimol/B3: 4.08052
  Sterimol/B4: 5.34645  Sterimol/L: 12.3132 
 
 Surface and Volume Properties
  Accessible surface: 407.53  Positive charged surface: 252.115  Negative charged surface: 155.416  Volume: 187.5
  Hydrophobic surface: 204.547  Hydrophilic surface: 202.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00014990
ACROSORGANICS-ZINC03123571