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PUBCHEM-ZINC05911940

 MMsINC code: MMs03441370
Type: Neutral
Formula: C17H21NO2
SMILES:   O(Cc1ccccc1)c1ccccc1CNCC(O)C
InChI:   InChI=1/C17H21NO2/c1-14(19)11-18-12-16-9-5-6-10-17(16)20-13-15-7-3-2-4-8-15/h2-10,14,18-19H,11-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.06833  SlogP: 3.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117643  Sterimol/B1: 2.13606  Sterimol/B2: 3.52503  Sterimol/B3: 3.61239
  Sterimol/B4: 10.3285  Sterimol/L: 12.62 
 
 Surface and Volume Properties
  Accessible surface: 560.003  Positive charged surface: 365.364  Negative charged surface: 194.639  Volume: 285.125
  Hydrophobic surface: 474.22  Hydrophilic surface: 85.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03441371
PUBCHEM-ZINC05911940