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PUBCHEM-ZINC02019407

 MMsINC code: MMs02855038
Type: Neutral
Formula: C17H21NO2
SMILES:   Oc1ccc(cc1C)C(CC(N)C)c1ccc(O)cc1
InChI:   InChI=1/C17H21NO2/c1-11-9-14(5-8-17(11)20)16(10-12(2)18)13-3-6-15(19)7-4-13/h3-9,12,16,19-20H,10,18H2,1-2H3/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -2.71928  SlogP: 3.27542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252897  Sterimol/B1: 2.52417  Sterimol/B2: 4.69439  Sterimol/B3: 5.70692
  Sterimol/B4: 6.72352  Sterimol/L: 12.1797 
 
 Surface and Volume Properties
  Accessible surface: 524.957  Positive charged surface: 346.043  Negative charged surface: 178.914  Volume: 280.5
  Hydrophobic surface: 350.962  Hydrophilic surface: 173.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02855039
PUBCHEM-ZINC02019407