MMsINC Database Search


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MMsINC code: MMs00650219

Type: Neutral
Formula: C₂₂H₁₇ClO₄

SMILES:

Clc1ccccc1C(OC(C(=O)c1ccc(OC)cc1)c1ccccc1)=O

InChI:

InChI=1/C22H17ClO4/c1-26-17-13-11-15(12-14-17)20(24)21(16-7-3-2-4-8-16)27-22(25)18-9-5-6-10-19(18)23/h2-14,21H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.996 kcal/mol

Physical Properties
Molecular Weight: 380.827 g/mol	logS: -6.41843	SlogP: 5.2251	Reactive groups: 0

Topological Properties
Globularity: 0.125325	Sterimol/B1: 2.52158	Sterimol/B2: 4.05498	Sterimol/B3: 5.53142
Sterimol/B4: 7.89476	Sterimol/L: 18.1917

Surface and Volume Properties
Accessible surface: 633.824	Positive charged surface: 334.837	Negative charged surface: 298.987	Volume: 354
Hydrophobic surface: 576.547	Hydrophilic surface: 57.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.