MMsINC Database Search


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MMsINC code: MMs00586769

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OC(C(=O)C)C

InChI:

InChI=1/C19H15ClO4/c1-11(21)12(2)23-18-10-17-15(8-16(18)20)14(9-19(22)24-17)13-6-4-3-5-7-13/h3-10,12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.874 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -5.99908	SlogP: 3.86429	Reactive groups: 0

Topological Properties
Globularity: 0.0570699	Sterimol/B1: 2.30331	Sterimol/B2: 4.9246	Sterimol/B3: 5.55274
Sterimol/B4: 5.69378	Sterimol/L: 16.8678

Surface and Volume Properties
Accessible surface: 581.293	Positive charged surface: 286.559	Negative charged surface: 294.735	Volume: 310.125
Hydrophobic surface: 455.707	Hydrophilic surface: 125.586

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.