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MMsINC code: MMs02893649

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(cc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0855 kcal/mol

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

Topological Properties
Globularity: 0.029363	Sterimol/B1: 2.06947	Sterimol/B2: 4.55033	Sterimol/B3: 5.79643
Sterimol/B4: 6.00371	Sterimol/L: 18.4654

Surface and Volume Properties
Accessible surface: 601.582	Positive charged surface: 322.959	Negative charged surface: 266.187	Volume: 322.75
Hydrophobic surface: 471.478	Hydrophilic surface: 130.104

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

MMs02893650
PUBCHEM-ZINC02526064