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PUBCHEM-ZINC05157285

 MMsINC code: MMs03213742
Type: Neutral
Formula: C6H13NO4
SMILES:   O1CC(O)C(O)C(O)C1CN
InChI:   InChI=1/C6H13NO4/c7-1-4-6(10)5(9)3(8)2-11-4/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.03424  SlogP: -2.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201611  Sterimol/B1: 2.25036  Sterimol/B2: 2.63611  Sterimol/B3: 3.95298
  Sterimol/B4: 5.2821  Sterimol/L: 10.4258 
 
 Surface and Volume Properties
  Accessible surface: 336.086  Positive charged surface: 277.66  Negative charged surface: 58.4265  Volume: 144.25
  Hydrophobic surface: 141.283  Hydrophilic surface: 194.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03213743
PUBCHEM-ZINC05157285