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PUBCHEM-ZINC01280388

 MMsINC code: MMs02792827
Type: Neutral
Formula: C6H13NO5
SMILES:   O1C(CO)C(O)C(O)C(N)C1O
InChI:   InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.35605  SlogP: -3.255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19572  Sterimol/B1: 3.01505  Sterimol/B2: 3.46214  Sterimol/B3: 4.16378
  Sterimol/B4: 4.66194  Sterimol/L: 9.68343 
 
 Surface and Volume Properties
  Accessible surface: 349.537  Positive charged surface: 266.342  Negative charged surface: 83.195  Volume: 153.375
  Hydrophobic surface: 107.796  Hydrophilic surface: 241.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02792828
PUBCHEM-ZINC01280388