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ACROSORGANICS-ZINC01715925

 MMsINC code: MMs00011582
Type: Ionized
Formula: C7H12NO4-
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)/p-1

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Potential Energy
Epot(MMFF94)=7.97209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.176 g/mol  logS: -1.07785  SlogP: -0.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129339  Sterimol/B1: 2.379  Sterimol/B2: 2.69436  Sterimol/B3: 4.29282
  Sterimol/B4: 4.91879  Sterimol/L: 12.3784 
 
 Surface and Volume Properties
  Accessible surface: 377.12  Positive charged surface: 234.387  Negative charged surface: 142.734  Volume: 162.875
  Hydrophobic surface: 187.023  Hydrophilic surface: 190.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00011581
ACROSORGANICS-ZINC01715925