MMsINC Database Search


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MMsINC code: MMs02504879

Type: Neutral
Formula: C₁₉H₁₂ClNO₂

SMILES:

Clc1c2c(nc3c1cccc3)c1c(cc2C(OC)=O)cccc1

InChI:

InChI=1/C19H12ClNO2/c1-23-19(22)14-10-11-6-2-3-7-12(11)18-16(14)17(20)13-8-4-5-9-15(13)21-18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.859 kcal/mol

Physical Properties
Molecular Weight: 321.763 g/mol	logS: -6.814	SlogP: 4.9812	Reactive groups: 0

Topological Properties
Globularity: 0.019219	Sterimol/B1: 2.0907	Sterimol/B2: 2.4353	Sterimol/B3: 3.71373
Sterimol/B4: 10.273	Sterimol/L: 14.22

Surface and Volume Properties
Accessible surface: 517.093	Positive charged surface: 274.226	Negative charged surface: 220.1	Volume: 290.375
Hydrophobic surface: 459.896	Hydrophilic surface: 57.197

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.