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NCID-ZINC05120772

 MMsINC code: MMs02442992
Type: Ionized
Formula: C6H14NO4+
SMILES:   O1C(C[NH3+])C(O)C(O)C1CO
InChI:   InChI=1/C6H13NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 1.05863  SlogP: -3.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262061  Sterimol/B1: 2.80463  Sterimol/B2: 3.59219  Sterimol/B3: 4.22797
  Sterimol/B4: 4.27472  Sterimol/L: 9.12175 
 
 Surface and Volume Properties
  Accessible surface: 339.508  Positive charged surface: 283.053  Negative charged surface: 56.4555  Volume: 150.375
  Hydrophobic surface: 144.345  Hydrophilic surface: 195.163
 
 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:


MMs02442991
NCID-ZINC05120772