MMsINC Database Search


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MMsINC code: MMs02893653

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1ccc2c(nc(cc2C(O)=O)-c2cc(ccc2C)C)c1C

InChI:

InChI=1/C19H16ClNO2/c1-10-4-5-11(2)14(8-10)17-9-15(19(22)23)13-6-7-16(20)12(3)18(13)21-17/h4-9H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5123 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -6.1806	SlogP: 5.17866	Reactive groups: 0

Topological Properties
Globularity: 0.0916911	Sterimol/B1: 2.36241	Sterimol/B2: 5.29112	Sterimol/B3: 5.35293
Sterimol/B4: 5.97931	Sterimol/L: 14.6807

Surface and Volume Properties
Accessible surface: 549.752	Positive charged surface: 283.344	Negative charged surface: 256.97	Volume: 303.75
Hydrophobic surface: 451.351	Hydrophilic surface: 98.401

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

MMs02893654
PUBCHEM-ZINC02526071