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MMsINC code: MMs03072026

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccccc1-c1nc2c(cc(cc2)CCCC)c(c1)C(O)=O

InChI:

InChI=1/C20H18ClNO2/c1-2-3-6-13-9-10-18-15(11-13)16(20(23)24)12-19(22-18)14-7-4-5-8-17(14)21/h4-5,7-12H,2-3,6H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6775 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -7.09187	SlogP: 5.59597	Reactive groups: 0

Topological Properties
Globularity: 0.0461549	Sterimol/B1: 2.31332	Sterimol/B2: 4.09371	Sterimol/B3: 4.68774
Sterimol/B4: 6.48859	Sterimol/L: 18.5035

Surface and Volume Properties
Accessible surface: 598.742	Positive charged surface: 333.79	Negative charged surface: 255.049	Volume: 322.5
Hydrophobic surface: 474.512	Hydrophilic surface: 124.23

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

MMs03072027
PUBCHEM-ZINC03757454