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MMsINC code: MMs03072084

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)-c1nc2c(cc(cc2)C(C)(C)C)c(c1)C(O)=O

InChI:

InChI=1/C20H18ClNO2/c1-20(2,3)13-7-8-17-15(10-13)16(19(23)24)11-18(22-17)12-5-4-6-14(21)9-12/h4-11H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9148 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -7.09187	SlogP: 5.5509	Reactive groups: 0

Topological Properties
Globularity: 0.029979	Sterimol/B1: 2.83708	Sterimol/B2: 3.61672	Sterimol/B3: 3.6316
Sterimol/B4: 7.81661	Sterimol/L: 16.5947

Surface and Volume Properties
Accessible surface: 584.7	Positive charged surface: 296.354	Negative charged surface: 276.68	Volume: 321.875
Hydrophobic surface: 426.226	Hydrophilic surface: 158.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03072085
PUBCHEM-ZINC03757520