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OAKWOOD-ZINC04255590

 MMsINC code: MMs02550295
Type: Ionized
Formula: C17H22NO3+
SMILES:   O(C)c1cc(cc(OC)c1O)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C17H21NO3/c1-12(14-7-5-4-6-8-14)18-11-13-9-15(20-2)17(19)16(10-13)21-3/h4-10,12,18-19H,11H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -2.93491  SlogP: 2.5959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133913  Sterimol/B1: 2.3135  Sterimol/B2: 3.52174  Sterimol/B3: 5.8484
  Sterimol/B4: 8.07669  Sterimol/L: 14.3328 
 
 Surface and Volume Properties
  Accessible surface: 571.057  Positive charged surface: 420.868  Negative charged surface: 150.189  Volume: 298.875
  Hydrophobic surface: 483.682  Hydrophilic surface: 87.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02550294
OAKWOOD-ZINC04255590