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CHEMBRIDGE-ZINC04858147

 MMsINC code: MMs00804251
Type: Ionized
Formula: C19H24Cl2NO3+
SMILES:   Clc1cc(cc(OC)c1OCc1ccccc1Cl)C[NH2+]C(CO)(C)C
InChI:   InChI=1/C19H23Cl2NO3/c1-19(2,12-23)22-10-13-8-16(21)18(17(9-13)24-3)25-11-14-6-4-5-7-15(14)20/h4-9,22-23H,10-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.311 g/mol  logS: -4.89011  SlogP: 3.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486659  Sterimol/B1: 3.28294  Sterimol/B2: 4.14726  Sterimol/B3: 4.7823
  Sterimol/B4: 5.78999  Sterimol/L: 19.0526 
 
 Surface and Volume Properties
  Accessible surface: 657.168  Positive charged surface: 403.517  Negative charged surface: 253.651  Volume: 367.625
  Hydrophobic surface: 555.284  Hydrophilic surface: 101.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00804250
CHEMBRIDGE-ZINC04858147