MMsINC Database Search


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MMsINC code: MMs00650582

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccccc1C(=O)Nc1cc(OCC(=O)c2cc(OC)ccc2)ccc1

InChI:

InChI=1/C22H18ClNO4/c1-27-17-8-4-6-15(12-17)21(25)14-28-18-9-5-7-16(13-18)24-22(26)19-10-2-3-11-20(19)23/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.968 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.28917	SlogP: 4.8626	Reactive groups: 0

Topological Properties
Globularity: 0.00835093	Sterimol/B1: 2.62994	Sterimol/B2: 3.24607	Sterimol/B3: 3.66279
Sterimol/B4: 7.49366	Sterimol/L: 21.893

Surface and Volume Properties
Accessible surface: 679.467	Positive charged surface: 370.95	Negative charged surface: 308.517	Volume: 362.5
Hydrophobic surface: 598.629	Hydrophilic surface: 80.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.