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PUBCHEM-ZINC03589415

 MMsINC code: MMs03017861
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)=42.4055 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: 0.241565  Sterimol/B1: 3.02568  Sterimol/B2: 3.33663  Sterimol/B3: 3.66961
  Sterimol/B4: 4.54141  Sterimol/L: 8.80373 
 
 Surface and Volume Properties
  Accessible surface: 320.038  Positive charged surface: 251.204  Negative charged surface: 68.8336  Volume: 140.375
  Hydrophobic surface: 154.91  Hydrophilic surface: 165.128
 
 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


MMs03017862
PUBCHEM-ZINC03589415