MMsINC Database Search


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MMsINC code: MMs00349476

Type: Neutral
Formula: C₂₁H₁₂ClNO₄

SMILES:

Clc1ccc(NC(=O)c2ccc3c(c2O)C(=O)c2c(cccc2)C3=O)cc1

InChI:

InChI=1/C21H12ClNO4/c22-11-5-7-12(8-6-11)23-21(27)16-10-9-15-17(20(16)26)19(25)14-4-2-1-3-13(14)18(15)24/h1-10,26H,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.24 kcal/mol

Physical Properties
Molecular Weight: 377.783 g/mol	logS: -6.22733	SlogP: 4.0733	Reactive groups: 0

Topological Properties
Globularity: 0.00758159	Sterimol/B1: 2.63356	Sterimol/B2: 2.71011	Sterimol/B3: 4.32613
Sterimol/B4: 4.43329	Sterimol/L: 20.0848

Surface and Volume Properties
Accessible surface: 582.224	Positive charged surface: 282.116	Negative charged surface: 300.108	Volume: 326.5
Hydrophobic surface: 453.351	Hydrophilic surface: 128.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.