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MMsINC code: MMs03065847

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1-c1[nH]c2c(cc(cc2)CC(O)=O)c1CCCCN

InChI:

InChI=1/C20H20Cl2N2O2/c21-13-5-6-17(22)16(11-13)20-14(3-1-2-8-23)15-9-12(10-19(25)26)4-7-18(15)24-20/h4-7,9,11,24H,1-3,8,10,23H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2825 kcal/mol

Physical Properties
Molecular Weight: 391.298 g/mol	logS: -5.69934	SlogP: 5.05014	Reactive groups: 0

Topological Properties
Globularity: 0.110087	Sterimol/B1: 3.12976	Sterimol/B2: 4.69024	Sterimol/B3: 4.89994
Sterimol/B4: 9.73708	Sterimol/L: 16.0389

Surface and Volume Properties
Accessible surface: 651.261	Positive charged surface: 371.881	Negative charged surface: 275.385	Volume: 355.625
Hydrophobic surface: 469.134	Hydrophilic surface: 182.127

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.