MMsINC Database Search


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MMsINC code: MMs01569945

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1cc(ccc1)COC(=O)c1cc(OC)ccc1O

InChI:

InChI=1/C15H13ClO4/c1-19-12-5-6-14(17)13(8-12)15(18)20-9-10-3-2-4-11(16)7-10/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3868 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -3.95723	SlogP: 3.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0664839	Sterimol/B1: 2.57386	Sterimol/B2: 3.70978	Sterimol/B3: 4.68771
Sterimol/B4: 7.74536	Sterimol/L: 14.0996

Surface and Volume Properties
Accessible surface: 529.484	Positive charged surface: 300.422	Negative charged surface: 229.062	Volume: 263.875
Hydrophobic surface: 440.308	Hydrophilic surface: 89.176

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.