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PUBCHEM-ZINC01843583

 MMsINC code: MMs02822622
Type: Neutral
Formula: C17H21NO3
SMILES:   O(C)c1cccc(CNC(C(O)c2ccccc2)C)c1O
InChI:   InChI=1/C17H21NO3/c1-12(16(19)13-7-4-3-5-8-13)18-11-14-9-6-10-15(21-2)17(14)20/h3-10,12,16,18-20H,11H2,1-2H3/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -2.70638  SlogP: 2.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042196  Sterimol/B1: 2.22335  Sterimol/B2: 2.48247  Sterimol/B3: 4.51212
  Sterimol/B4: 5.94907  Sterimol/L: 17.443 
 
 Surface and Volume Properties
  Accessible surface: 544.445  Positive charged surface: 360.901  Negative charged surface: 183.545  Volume: 292.125
  Hydrophobic surface: 433.593  Hydrophilic surface: 110.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02822623
PUBCHEM-ZINC01843583