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CHEMBRIDGE-ZINC04988785

 MMsINC code: MMs00820864
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9823 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: 0.102226  Sterimol/B1: 2.57156  Sterimol/B2: 3.46845  Sterimol/B3: 5.47154
  Sterimol/B4: 6.04003  Sterimol/L: 17.236 
 
 Surface and Volume Properties
  Accessible surface: 597.816  Positive charged surface: 376.641  Negative charged surface: 221.175  Volume: 323.625
  Hydrophobic surface: 562.196  Hydrophilic surface: 35.62
 
 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:


MMs00820863
CHEMBRIDGE-ZINC04988785