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NCID-ZINC04429994

 MMsINC code: MMs02387944
Type: Ionized
Formula: C5H14NO4+
SMILES:   OC(C(O)C[NH3+])C(O)CO
InChI:   InChI=1/C5H13NO4/c6-1-3(8)5(10)4(9)2-7/h3-5,7-10H,1-2,6H2/p+1/t3-,4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.17 g/mol  logS: 1.55265  SlogP: -3.6967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105039  Sterimol/B1: 2.52144  Sterimol/B2: 2.78559  Sterimol/B3: 3.36797
  Sterimol/B4: 3.88012  Sterimol/L: 11.6319 
 
 Surface and Volume Properties
  Accessible surface: 338.668  Positive charged surface: 282.542  Negative charged surface: 56.1259  Volume: 142.25
  Hydrophobic surface: 115.444  Hydrophilic surface: 223.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02387943
NCID-ZINC04429994