MMsINC Database Search


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MMsINC code: MMs00117064

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1ccccc1C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H16ClNO2/c1-12(2)14-9-7-13(8-10-14)11-17-19(22)23-18(21-17)15-5-3-4-6-16(15)20/h3-12H,1-2H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.554 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -7.29566	SlogP: 4.8079	Reactive groups: 0

Topological Properties
Globularity: 0.0295068	Sterimol/B1: 2.4262	Sterimol/B2: 3.98366	Sterimol/B3: 4.78964
Sterimol/B4: 7.14014	Sterimol/L: 16.1235

Surface and Volume Properties
Accessible surface: 551.314	Positive charged surface: 300.9	Negative charged surface: 250.414	Volume: 307.875
Hydrophobic surface: 433.096	Hydrophilic surface: 118.218

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.