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MMsINC code: MMs00915957

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1ccccc1-n1c(ccc1CCC(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C20H18ClNO3/c1-25-16-10-6-14(7-11-16)18-12-8-15(9-13-20(23)24)22(18)19-5-3-2-4-17(19)21/h2-8,10-12H,9,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9901 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -4.79153	SlogP: 4.82347	Reactive groups: 0

Topological Properties
Globularity: 0.0822974	Sterimol/B1: 3.85453	Sterimol/B2: 4.48817	Sterimol/B3: 5.20634
Sterimol/B4: 6.08828	Sterimol/L: 16.9221

Surface and Volume Properties
Accessible surface: 583.396	Positive charged surface: 340.648	Negative charged surface: 242.748	Volume: 331.625
Hydrophobic surface: 470.513	Hydrophilic surface: 112.883

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00915958
CHEMDIV-ZINC03662678