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PUBCHEM-ZINC06000243

 MMsINC code: MMs03483897
Type: Neutral
Formula: C15H19NO3
SMILES:   OCC(NCc1c2c(ccc1)cccc2)(CO)CO
InChI:   InChI=1/C15H19NO3/c17-9-15(10-18,11-19)16-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,16-19H,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.39564  SlogP: 0.9115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090506  Sterimol/B1: 2.84124  Sterimol/B2: 3.35577  Sterimol/B3: 3.50905
  Sterimol/B4: 7.1704  Sterimol/L: 13.2104 
 
 Surface and Volume Properties
  Accessible surface: 484.581  Positive charged surface: 323.205  Negative charged surface: 151.161  Volume: 259.75
  Hydrophobic surface: 350.762  Hydrophilic surface: 133.819
 
 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


MMs03483898
PUBCHEM-ZINC06000243