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PUBCHEM-ZINC03621438

 MMsINC code: MMs03024407
Type: Ionized
Formula: C22H28NO3+
SMILES:   O(C)c1ccc(cc1)CC(C(OCC1[NH+](CCC1)C)=O)c1ccccc1
InChI:   InChI=1/C22H27NO3/c1-23-14-6-9-19(23)16-26-22(24)21(18-7-4-3-5-8-18)15-17-10-12-20(25-2)13-11-17/h3-5,7-8,10-13,19,21H,6,9,14-16H2,1-2H3/p+1/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.47 g/mol  logS: -4.00827  SlogP: 2.24177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707589  Sterimol/B1: 2.38281  Sterimol/B2: 4.40963  Sterimol/B3: 5.0869
  Sterimol/B4: 5.72651  Sterimol/L: 18.873 
 
 Surface and Volume Properties
  Accessible surface: 634.247  Positive charged surface: 485.928  Negative charged surface: 148.319  Volume: 374.125
  Hydrophobic surface: 568.284  Hydrophilic surface: 65.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03024406
PUBCHEM-ZINC03621438