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MMsINC code: MMs02662303

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1cc(-n2c(ccc2CCC(O)=O)-c2ccccc2)ccc1C

InChI:

InChI=1/C20H18ClNO2/c1-14-7-8-17(13-18(14)21)22-16(10-12-20(23)24)9-11-19(22)15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9611 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -4.90162	SlogP: 5.12329	Reactive groups: 0

Topological Properties
Globularity: 0.116781	Sterimol/B1: 1.969	Sterimol/B2: 3.36703	Sterimol/B3: 4.76676
Sterimol/B4: 10.0846	Sterimol/L: 15.2586

Surface and Volume Properties
Accessible surface: 573.642	Positive charged surface: 304.987	Negative charged surface: 268.655	Volume: 326.5
Hydrophobic surface: 469.131	Hydrophilic surface: 104.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02662304
PUBCHEM-ZINC00359447