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ACROSORGANICS-ZINC04282938

 MMsINC code: MMs00017857
Type: Ionized
Formula: C6H12NO3-
SMILES:   OCC(N)(C(C)C)C(=O)[O-]
InChI:   InChI=1/C6H13NO3/c1-4(2)6(7,3-8)5(9)10/h4,8H,3,7H2,1-2H3,(H,9,10)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.166 g/mol  logS: -0.0664  SlogP: -1.9179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424322  Sterimol/B1: 2.36951  Sterimol/B2: 2.90042  Sterimol/B3: 4.4657
  Sterimol/B4: 4.8727  Sterimol/L: 8.17397 
 
 Surface and Volume Properties
  Accessible surface: 310.333  Positive charged surface: 189.66  Negative charged surface: 120.674  Volume: 142.625
  Hydrophobic surface: 137.232  Hydrophilic surface: 173.101
 
 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:


MMs00017856
ACROSORGANICS-ZINC04282938