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PUBCHEM-ZINC00783495

 MMsINC code: MMs02738151
Type: Neutral
Formula: C22H25NO3
SMILES:   O1CCOc2c1cc(cc2)C(=O)CC(N1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H25NO3/c24-20(18-9-10-21-22(15-18)26-14-13-25-21)16-19(17-7-3-1-4-8-17)23-11-5-2-6-12-23/h1,3-4,7-10,15,19H,2,5-6,11-14,16H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -4.24125  SlogP: 4.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936157  Sterimol/B1: 2.15775  Sterimol/B2: 3.90006  Sterimol/B3: 4.21174
  Sterimol/B4: 8.58718  Sterimol/L: 16.5991 
 
 Surface and Volume Properties
  Accessible surface: 615.158  Positive charged surface: 434.227  Negative charged surface: 180.932  Volume: 351.5
  Hydrophobic surface: 572.518  Hydrophilic surface: 42.64
 
 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


MMs02738152
PUBCHEM-ZINC00783495