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NCID-ZINC05063306

 MMsINC code: MMs02435037
Type: Ionized
Formula: C8H16NO4+
SMILES:   O1C2OC(OC2C(O)C1C[NH3+])(C)C
InChI:   InChI=1/C8H15NO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3,9H2,1-2H3/p+1/t4-,5+,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.219 g/mol  logS: -0.37168  SlogP: -1.5344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17122  Sterimol/B1: 2.40272  Sterimol/B2: 3.22878  Sterimol/B3: 4.10287
  Sterimol/B4: 4.57296  Sterimol/L: 11.1561 
 
 Surface and Volume Properties
  Accessible surface: 387.285  Positive charged surface: 307.531  Negative charged surface: 79.7536  Volume: 178.75
  Hydrophobic surface: 189.688  Hydrophilic surface: 197.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02435036
NCID-ZINC05063306