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PUBCHEM-ZINC02511432

 MMsINC code: MMs02891024
Type: Neutral
Formula: C8H19NO5
SMILES:   OC(C(O)C(O)CO)C(O)CNCC
InChI:   InChI=1/C8H19NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h5-14H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.242 g/mol  logS: 1.32801  SlogP: -2.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562849  Sterimol/B1: 2.56919  Sterimol/B2: 3.13986  Sterimol/B3: 3.7018
  Sterimol/B4: 3.79223  Sterimol/L: 15.5588 
 
 Surface and Volume Properties
  Accessible surface: 429.901  Positive charged surface: 327.336  Negative charged surface: 102.565  Volume: 198.5
  Hydrophobic surface: 216.758  Hydrophilic surface: 213.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs02891025
PUBCHEM-ZINC02511432