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NCID-ZINC05700020

 MMsINC code: MMs02486494
Type: Ionized
Formula: C8H17NO4
SMILES:   O1C(C)C(O)C([NH+](C)C)C([O-])C1O
InChI:   InChI=1/C8H16NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10,12H,1-3H3/q-1/p+1/t4-,5-,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.227 g/mol  logS: 0.57264  SlogP: -2.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273373  Sterimol/B1: 2.43128  Sterimol/B2: 2.54034  Sterimol/B3: 4.73656
  Sterimol/B4: 5.87322  Sterimol/L: 10.1718 
 
 Surface and Volume Properties
  Accessible surface: 365.173  Positive charged surface: 277.237  Negative charged surface: 87.9358  Volume: 182.375
  Hydrophobic surface: 198.508  Hydrophilic surface: 166.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02486493
NCID-ZINC05700020