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PUBCHEM-ZINC03702396

 MMsINC code: MMs03049325
Type: Ionized
Formula: C21H28NO3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2c1cc(OCC(C)C)ccc1
InChI:   InChI=1/C21H27NO3/c1-14(2)13-25-17-7-5-6-16(10-17)21-18-12-20(24-4)19(23-3)11-15(18)8-9-22-21/h5-7,10-12,14,21-22H,8-9,13H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.459 g/mol  logS: -3.93465  SlogP: 3.04297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742013  Sterimol/B1: 3.96219  Sterimol/B2: 4.82682  Sterimol/B3: 6.00915
  Sterimol/B4: 6.09798  Sterimol/L: 18.5639 
 
 Surface and Volume Properties
  Accessible surface: 650.258  Positive charged surface: 526.698  Negative charged surface: 123.56  Volume: 357.5
  Hydrophobic surface: 559.777  Hydrophilic surface: 90.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03049324
PUBCHEM-ZINC03702396