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CHEMDIV-ZINC03902940

 MMsINC code: MMs00918555
Type: Ionized
Formula: C19H22NO3+
SMILES:   Oc1ccccc1C1[NH2+]C(C(C)C(=O)C1C)c1ccccc1O
InChI:   InChI=1/C19H21NO3/c1-11-17(13-7-3-5-9-15(13)21)20-18(12(2)19(11)23)14-8-4-6-10-16(14)22/h3-12,17-18,20-22H,1-2H3/p+1/t11-,12+,17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1176 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: 0.174756  Sterimol/B1: 2.05238  Sterimol/B2: 3.67841  Sterimol/B3: 5.49804
  Sterimol/B4: 6.17228  Sterimol/L: 14.6332 
 
 Surface and Volume Properties
  Accessible surface: 532.555  Positive charged surface: 327.104  Negative charged surface: 205.451  Volume: 312.875
  Hydrophobic surface: 384.113  Hydrophilic surface: 148.442
 
 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:


MMs00918554
CHEMDIV-ZINC03902940