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PUBCHEM-ZINC05968380

 MMsINC code: MMs03467886
Type: Neutral
Formula: C12H19NO3
SMILES:   OCC(NCc1ccc(cc1)C)(CO)CO
InChI:   InChI=1/C12H19NO3/c1-10-2-4-11(5-3-10)6-13-12(7-14,8-15)9-16/h2-5,13-16H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -0.99168  SlogP: 0.06672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875655  Sterimol/B1: 2.99047  Sterimol/B2: 3.6584  Sterimol/B3: 4.50444
  Sterimol/B4: 4.59961  Sterimol/L: 14.0001 
 
 Surface and Volume Properties
  Accessible surface: 464.607  Positive charged surface: 336.408  Negative charged surface: 128.199  Volume: 229.875
  Hydrophobic surface: 320.758  Hydrophilic surface: 143.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03467887
PUBCHEM-ZINC05968380