MMsINC Database Search


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MMsINC code: MMs02266790

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(NC(=O)c2ccccc2OC)cc1C(OC(C)C)=O

InChI:

InChI=1/C18H18ClNO4/c1-11(2)24-18(22)14-10-12(8-9-15(14)19)20-17(21)13-6-4-5-7-16(13)23-3/h4-11H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.713 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.17569	SlogP: 4.1661	Reactive groups: 0

Topological Properties
Globularity: 0.0639993	Sterimol/B1: 2.54286	Sterimol/B2: 3.0593	Sterimol/B3: 4.8212
Sterimol/B4: 8.63706	Sterimol/L: 15.0256

Surface and Volume Properties
Accessible surface: 611.041	Positive charged surface: 372.271	Negative charged surface: 238.77	Volume: 320.875
Hydrophobic surface: 512.356	Hydrophilic surface: 98.685

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.