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PUBCHEM-ZINC06484626

 MMsINC code: MMs03760818
Type: Neutral
Formula: C22H27NO3
SMILES:   O(C)c1cc(ccc1OC)C(=O)CC(N1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H27NO3/c1-25-21-12-11-18(15-22(21)26-2)20(24)16-19(17-9-5-3-6-10-17)23-13-7-4-8-14-23/h3,5-6,9-12,15,19H,4,7-8,13-14,16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -4.09241  SlogP: 4.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109091  Sterimol/B1: 2.69584  Sterimol/B2: 3.44525  Sterimol/B3: 5.47988
  Sterimol/B4: 8.84929  Sterimol/L: 16.3628 
 
 Surface and Volume Properties
  Accessible surface: 637.563  Positive charged surface: 485.369  Negative charged surface: 152.194  Volume: 359.625
  Hydrophobic surface: 604.398  Hydrophilic surface: 33.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03760819
PUBCHEM-ZINC06484626