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PUBCHEM-ZINC06761040

 MMsINC code: MMs03854328
Type: Ionized
Formula: C6H14NO4+
SMILES:   O1C(CO)C(O)CC([NH3+])C1O
InChI:   InChI=1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/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)=19.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 0.97613  SlogP: -2.9426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304874  Sterimol/B1: 2.46423  Sterimol/B2: 2.55918  Sterimol/B3: 4.0109
  Sterimol/B4: 5.55994  Sterimol/L: 9.16828 
 
 Surface and Volume Properties
  Accessible surface: 332.66  Positive charged surface: 272.739  Negative charged surface: 59.9214  Volume: 146
  Hydrophobic surface: 154.448  Hydrophilic surface: 178.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03854327
PUBCHEM-ZINC06761040