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IBS-ZINC05119692

 MMsINC code: MMs01923513
Type: Ionized
Formula: C23H25ClNO3+
SMILES:   Clc1cc2c(OC(=O)C(Cc3ccccc3)=C2C)c(C[NH+]2CCCCC2)c1O
InChI:   InChI=1/C23H24ClNO3/c1-15-17-13-20(24)21(26)19(14-25-10-6-3-7-11-25)22(17)28-23(27)18(15)12-16-8-4-2-5-9-16/h2,4-5,8-9,13,26H,3,6-7,10-12,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.91 g/mol  logS: -5.91391  SlogP: 3.81597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113922  Sterimol/B1: 2.56568  Sterimol/B2: 5.09281  Sterimol/B3: 5.13634
  Sterimol/B4: 7.7478  Sterimol/L: 15.7781 
 
 Surface and Volume Properties
  Accessible surface: 645.816  Positive charged surface: 407.767  Negative charged surface: 238.049  Volume: 382.25
  Hydrophobic surface: 568.891  Hydrophilic surface: 76.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01923512
IBS-ZINC05119692