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PUBCHEM-ZINC04098580

 MMsINC code: MMs03091089
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(NCCC1O)CO
InChI:   InChI=1/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.89953  SlogP: -1.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14895  Sterimol/B1: 2.57552  Sterimol/B2: 3.15881  Sterimol/B3: 3.47541
  Sterimol/B4: 5.07932  Sterimol/L: 10.1411 
 
 Surface and Volume Properties
  Accessible surface: 325.309  Positive charged surface: 263.983  Negative charged surface: 61.3266  Volume: 139.625
  Hydrophobic surface: 168.425  Hydrophilic surface: 156.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03091090
PUBCHEM-ZINC04098580