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PUBCHEM-ZINC02511432

 MMsINC code: MMs02891025
Type: Ionized
Formula: C8H20NO5+
SMILES:   OC(C(O)C(O)CO)C(O)C[NH2+]CC
InChI:   InChI=1/C8H19NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h5-14H,2-4H2,1H3/p+1/t5-,6+,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.25 g/mol  logS: 1.3524  SlogP: -3.9944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528041  Sterimol/B1: 2.81825  Sterimol/B2: 2.84435  Sterimol/B3: 3.49306
  Sterimol/B4: 3.96266  Sterimol/L: 15.5673 
 
 Surface and Volume Properties
  Accessible surface: 435.937  Positive charged surface: 343.022  Negative charged surface: 92.9147  Volume: 200.625
  Hydrophobic surface: 216.391  Hydrophilic surface: 219.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02891024
PUBCHEM-ZINC02511432