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CHEMBRIDGE-ZINC03830889

 MMsINC code: MMs00754723
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8119 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: 0.210944  Sterimol/B1: 3.13595  Sterimol/B2: 3.38118  Sterimol/B3: 4.23962
  Sterimol/B4: 4.50867  Sterimol/L: 9.66548 
 
 Surface and Volume Properties
  Accessible surface: 349.486  Positive charged surface: 258.781  Negative charged surface: 90.7048  Volume: 154.625
  Hydrophobic surface: 105.896  Hydrophilic surface: 243.59
 
 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


MMs00754724
CHEMBRIDGE-ZINC03830889