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NCID-ZINC04991608

 MMsINC code: MMs02425332
Type: Ionized
Formula: C6H14NO3+
SMILES:   OC(C([NH3+])CC=O)C(O)C
InChI:   InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/p+1/t4-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=12.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: 0.90589  SlogP: -2.0724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142393  Sterimol/B1: 2.618  Sterimol/B2: 3.02692  Sterimol/B3: 3.63405
  Sterimol/B4: 4.01737  Sterimol/L: 10.4231 
 
 Surface and Volume Properties
  Accessible surface: 333.866  Positive charged surface: 257.731  Negative charged surface: 76.1347  Volume: 145.125
  Hydrophobic surface: 144.403  Hydrophilic surface: 189.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02425331
NCID-ZINC04991608