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PUBCHEM-ZINC03813668

 MMsINC code: MMs03076980
Type: Ionized
Formula: C6H14NO3+
SMILES:   OC1C(C[NH2+]CC1O)CO
InChI:   InChI=1/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/p+1/t4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: 1.04936  SlogP: -3.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152635  Sterimol/B1: 2.52563  Sterimol/B2: 2.64255  Sterimol/B3: 3.09662
  Sterimol/B4: 5.49768  Sterimol/L: 9.78832 
 
 Surface and Volume Properties
  Accessible surface: 326.369  Positive charged surface: 274.02  Negative charged surface: 52.349  Volume: 144.375
  Hydrophobic surface: 145.661  Hydrophilic surface: 180.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03076979
PUBCHEM-ZINC03813668