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PUBCHEM-ZINC05751951

 MMsINC code: MMs03371213
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)c1ccccc1)C(CCN1CC(CCC1)C)C
InChI:   InChI=1/C17H25NO2/c1-14-7-6-11-18(13-14)12-10-15(2)20-17(19)16-8-4-3-5-9-16/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.1494  SlogP: 3.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113181  Sterimol/B1: 2.54182  Sterimol/B2: 3.09855  Sterimol/B3: 5.69624
  Sterimol/B4: 7.47426  Sterimol/L: 15.7887 
 
 Surface and Volume Properties
  Accessible surface: 563.309  Positive charged surface: 394.705  Negative charged surface: 168.604  Volume: 296.75
  Hydrophobic surface: 494.96  Hydrophilic surface: 68.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03371214
PUBCHEM-ZINC05751951