MMsINC Database Search


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MMsINC code: MMs02216145

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1cc(NC(Oc2ccc(NC(=O)C)cc2)=O)c(OC)cc1

InChI:

InChI=1/C16H15ClN2O4/c1-10(20)18-12-4-6-13(7-5-12)23-16(21)19-14-9-11(17)3-8-15(14)22-2/h3-9H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3629 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.39024	SlogP: 3.9179	Reactive groups: 0

Topological Properties
Globularity: 0.0393317	Sterimol/B1: 3.2478	Sterimol/B2: 4.28447	Sterimol/B3: 5.18276
Sterimol/B4: 5.34162	Sterimol/L: 17.8069

Surface and Volume Properties
Accessible surface: 590.485	Positive charged surface: 342.722	Negative charged surface: 247.763	Volume: 296.625
Hydrophobic surface: 479.865	Hydrophilic surface: 110.62

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.