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IBS-ZINC02326943

 MMsINC code: MMs01833272
Type: Ionized
Formula: C15H18ClN2O2+
SMILES:   Clc1cc2c(OC(=O)C=C2C[NH+]2CCN(CC2)C)cc1
InChI:   InChI=1/C15H17ClN2O2/c1-17-4-6-18(7-5-17)10-11-8-15(19)20-14-3-2-12(16)9-13(11)14/h2-3,8-9H,4-7,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.774 g/mol  logS: -3.43511  SlogP: 0.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159513  Sterimol/B1: 2.2315  Sterimol/B2: 4.99288  Sterimol/B3: 5.53567
  Sterimol/B4: 6.03356  Sterimol/L: 13.5422 
 
 Surface and Volume Properties
  Accessible surface: 509.722  Positive charged surface: 333.358  Negative charged surface: 176.363  Volume: 277.125
  Hydrophobic surface: 422.977  Hydrophilic surface: 86.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01833271
IBS-ZINC02326943