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PUBCHEM-ZINC05606636

 MMsINC code: MMs03323080
Type: Ionized
Formula: C7H16NO4+
SMILES:   O1C(OC)C(O)C(O)CC1C[NH3+]
InChI:   InChI=1/C7H15NO4/c1-11-7-6(10)5(9)2-4(3-8)12-7/h4-7,9-10H,2-3,8H2,1H3/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)=34.3851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.208 g/mol  logS: 0.63095  SlogP: -2.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156511  Sterimol/B1: 2.09772  Sterimol/B2: 2.44645  Sterimol/B3: 3.58328
  Sterimol/B4: 7.0339  Sterimol/L: 10.3026 
 
 Surface and Volume Properties
  Accessible surface: 364.208  Positive charged surface: 313.353  Negative charged surface: 50.8545  Volume: 168.5
  Hydrophobic surface: 204.032  Hydrophilic surface: 160.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03323079
PUBCHEM-ZINC05606636