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CHEMDIV-ZINC00209543

 MMsINC code: MMs00840155
Type: Ionized
Formula: C19H22NO3+
SMILES:   Oc1ccc(cc1)C1[NH2+]C(C(C)C(=O)C1C)c1ccc(O)cc1
InChI:   InChI=1/C19H21NO3/c1-11-17(13-3-7-15(21)8-4-13)20-18(12(2)19(11)23)14-5-9-16(22)10-6-14/h3-12,17-18,20-22H,1-2H3/p+1/t11-,12-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.389 g/mol  logS: -2.79256  SlogP: 2.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146686  Sterimol/B1: 2.7845  Sterimol/B2: 3.51766  Sterimol/B3: 4.13784
  Sterimol/B4: 7.47212  Sterimol/L: 15.2633 
 
 Surface and Volume Properties
  Accessible surface: 552.681  Positive charged surface: 337.353  Negative charged surface: 215.327  Volume: 312.125
  Hydrophobic surface: 379.971  Hydrophilic surface: 172.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00840154
CHEMDIV-ZINC00209543