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PUBCHEM-ZINC03589415

 MMsINC code: MMs03017862
Type: Ionized
Formula: C6H14NO3+
SMILES:   OC1C(O)C(O)C[NH2+]C1C
InChI:   InChI=1/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/p+1/t3-,4-,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: 0.79848  SlogP: -2.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238813  Sterimol/B1: 3.0348  Sterimol/B2: 3.2953  Sterimol/B3: 3.8279
  Sterimol/B4: 4.6741  Sterimol/L: 9.19041 
 
 Surface and Volume Properties
  Accessible surface: 319.871  Positive charged surface: 257.562  Negative charged surface: 62.3091  Volume: 142
  Hydrophobic surface: 147.21  Hydrophilic surface: 172.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03017861
PUBCHEM-ZINC03589415