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MMsINC code: MMs03068243

Type: Ionized
Formula: C₂₀H₁₈Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C20H19Cl2NO2/c1-20(2,3)11-4-7-17-14(8-11)15(10-18(24)25)19(23-17)13-6-5-12(21)9-16(13)22/h4-9,23H,10H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5819 kcal/mol

Physical Properties
Molecular Weight: 375.275 g/mol	logS: -7.84944	SlogP: 4.73157	Reactive groups: 0

Topological Properties
Globularity: 0.0636479	Sterimol/B1: 3.10861	Sterimol/B2: 3.76303	Sterimol/B3: 4.14141
Sterimol/B4: 6.30828	Sterimol/L: 17.7167

Surface and Volume Properties
Accessible surface: 594.616	Positive charged surface: 275.547	Negative charged surface: 314.893	Volume: 343.625
Hydrophobic surface: 463.105	Hydrophilic surface: 131.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs03068242
PUBCHEM-ZINC03746139