MMsINC Database Search


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MMsINC code: MMs02586033

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OCC(=O)c1ccccc1

InChI:

InChI=1/C19H15ClO4/c1-2-12-8-19(22)24-17-10-18(15(20)9-14(12)17)23-11-16(21)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3926 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -6.50054	SlogP: 4.3141	Reactive groups: 0

Topological Properties
Globularity: 0.0139612	Sterimol/B1: 2.10563	Sterimol/B2: 3.50513	Sterimol/B3: 4.77301
Sterimol/B4: 6.52138	Sterimol/L: 17.6245

Surface and Volume Properties
Accessible surface: 583.875	Positive charged surface: 291.456	Negative charged surface: 292.42	Volume: 307.875
Hydrophobic surface: 453.752	Hydrophilic surface: 130.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.