MMsINC Database Search


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MMsINC code: MMs02572750

Type: Neutral
Formula: C₂₁H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H15ClO3/c22-18-11-8-17(9-12-18)20(23)14-25-21(24)13-10-16-6-3-5-15-4-1-2-7-19(15)16/h1-13H,14H2/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4478 kcal/mol

Physical Properties
Molecular Weight: 350.801 g/mol	logS: -6.98385	SlogP: 4.9325	Reactive groups: 0

Topological Properties
Globularity: 0.0014017	Sterimol/B1: 2.37366	Sterimol/B2: 2.37644	Sterimol/B3: 3.24495
Sterimol/B4: 6.75902	Sterimol/L: 20.9957

Surface and Volume Properties
Accessible surface: 623.137	Positive charged surface: 271.892	Negative charged surface: 340.173	Volume: 328.25
Hydrophobic surface: 543.249	Hydrophilic surface: 79.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.