MMsINC Database Search


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MMsINC code: MMs01480379

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1cc(OC)ccc1)c1ccccc1)=O

InChI:

InChI=1/C22H18ClNO4/c1-27-17-11-7-10-16(14-17)24-21(25)20(15-8-3-2-4-9-15)28-22(26)18-12-5-6-13-19(18)23/h2-14,20H,1H3,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.226 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.31561	SlogP: 4.9809	Reactive groups: 0

Topological Properties
Globularity: 0.0666989	Sterimol/B1: 3.91412	Sterimol/B2: 4.49424	Sterimol/B3: 4.90279
Sterimol/B4: 7.5544	Sterimol/L: 18.8836

Surface and Volume Properties
Accessible surface: 667.255	Positive charged surface: 364.875	Negative charged surface: 302.38	Volume: 363.75
Hydrophobic surface: 607.887	Hydrophilic surface: 59.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.