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CHEMBRIDGE-ZINC04962678

 MMsINC code: MMs00815852
Type: Ionized
Formula: C19H24NO3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](C)C2c1cc(OC)ccc1
InChI:   InChI=1/C19H23NO3/c1-20-9-8-13-11-17(22-3)18(23-4)12-16(13)19(20)14-6-5-7-15(10-14)21-2/h5-7,10-12,19H,8-9H2,1-4H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -3.33485  SlogP: 1.96807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110613  Sterimol/B1: 2.51348  Sterimol/B2: 2.71605  Sterimol/B3: 5.40589
  Sterimol/B4: 9.82625  Sterimol/L: 16.0212 
 
 Surface and Volume Properties
  Accessible surface: 582.911  Positive charged surface: 492.064  Negative charged surface: 90.8467  Volume: 325.375
  Hydrophobic surface: 528.595  Hydrophilic surface: 54.316
 
 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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Parent related molecule:


MMs00815851
CHEMBRIDGE-ZINC04962678