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PUBCHEM-ZINC06157435

 MMsINC code: MMs03568442
Type: Neutral
Formula: C6H13NO5
SMILES:   O1C(CO)C(O)C(N)C(O)C1O
InChI:   InChI=1/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3+,4+,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5561 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: 0.219865  Sterimol/B1: 3.11391  Sterimol/B2: 3.32802  Sterimol/B3: 3.52166
  Sterimol/B4: 5.20662  Sterimol/L: 10.065 
 
 Surface and Volume Properties
  Accessible surface: 346.889  Positive charged surface: 272.742  Negative charged surface: 74.1467  Volume: 152.5
  Hydrophobic surface: 116.802  Hydrophilic surface: 230.087
 
 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


MMs03568443
PUBCHEM-ZINC06157435