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PUBCHEM-ZINC02585424

 MMsINC code: MMs02904999
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(O)C(O)CNC1C
InChI:   InChI=1/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.77409  SlogP: -1.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207717  Sterimol/B1: 3.03008  Sterimol/B2: 3.08564  Sterimol/B3: 3.70218
  Sterimol/B4: 4.05602  Sterimol/L: 9.42534 
 
 Surface and Volume Properties
  Accessible surface: 318.095  Positive charged surface: 251.954  Negative charged surface: 66.1415  Volume: 138.125
  Hydrophobic surface: 154.684  Hydrophilic surface: 163.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02905000
PUBCHEM-ZINC02585424