MMsINC Database Search


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MMsINC code: MMs01861192

Type: Neutral
Formula: C₂₁H₁₃ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(cc1)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C21H13ClN2O3/c22-16-9-10-19(23-12-16)24-20(25)14-7-5-13(6-8-14)17-11-15-3-1-2-4-18(15)27-21(17)26/h1-12H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.782 kcal/mol

Physical Properties
Molecular Weight: 376.799 g/mol	logS: -6.30589	SlogP: 4.4469	Reactive groups: 0

Topological Properties
Globularity: 0.0196975	Sterimol/B1: 2.2645	Sterimol/B2: 2.3578	Sterimol/B3: 4.46249
Sterimol/B4: 5.57678	Sterimol/L: 21.774

Surface and Volume Properties
Accessible surface: 625.729	Positive charged surface: 305.622	Negative charged surface: 320.108	Volume: 332.5
Hydrophobic surface: 516.792	Hydrophilic surface: 108.937

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.