MMsINC Database Search


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MMsINC code: MMs01737456

Type: Neutral
Formula: C₁₉H₁₇ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OCc1ccc(OC)cc1

InChI:

InChI=1/C19H17ClO4/c1-3-13-8-19(21)24-17-10-18(16(20)9-15(13)17)23-11-12-4-6-14(22-2)7-5-12/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8422 kcal/mol

Physical Properties
Molecular Weight: 344.794 g/mol	logS: -6.21957	SlogP: 4.9064	Reactive groups: 0

Topological Properties
Globularity: 0.0419606	Sterimol/B1: 3.34502	Sterimol/B2: 3.38507	Sterimol/B3: 3.93436
Sterimol/B4: 7.05326	Sterimol/L: 18.4185

Surface and Volume Properties
Accessible surface: 596.046	Positive charged surface: 342.365	Negative charged surface: 253.681	Volume: 317.25
Hydrophobic surface: 489.488	Hydrophilic surface: 106.558

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.