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CHEMBRIDGE-ZINC04988783

 MMsINC code: MMs00820862
Type: Ionized
Formula: C19H23ClNO+
SMILES:   Clc1ccc(Oc2cc(ccc2)C[NH+]2CC(CCC2)C)cc1
InChI:   InChI=1/C19H22ClNO/c1-15-4-3-11-21(13-15)14-16-5-2-6-19(12-16)22-18-9-7-17(20)8-10-18/h2,5-10,12,15H,3-4,11,13-14H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.852 g/mol  logS: -4.70486  SlogP: 4.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620025  Sterimol/B1: 3.45507  Sterimol/B2: 4.05822  Sterimol/B3: 4.39936
  Sterimol/B4: 4.49696  Sterimol/L: 17.919 
 
 Surface and Volume Properties
  Accessible surface: 590.58  Positive charged surface: 371.485  Negative charged surface: 219.094  Volume: 323
  Hydrophobic surface: 553.228  Hydrophilic surface: 37.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00820861
CHEMBRIDGE-ZINC04988783