MMsINC Database Search


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MMsINC code: MMs01737539

Type: Neutral
Formula: C₁₉H₁₇ClO₄

SMILES:

Clc1cc2c(OC(=O)C(C)=C2C)cc1OCc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.003 kcal/mol

Physical Properties
Molecular Weight: 344.794 g/mol	logS: -5.7213	SlogP: 4.9064	Reactive groups: 0

Topological Properties
Globularity: 0.00766631	Sterimol/B1: 2.37775	Sterimol/B2: 2.52652	Sterimol/B3: 4.29644
Sterimol/B4: 6.62595	Sterimol/L: 16.8914

Surface and Volume Properties
Accessible surface: 581.074	Positive charged surface: 329.765	Negative charged surface: 251.309	Volume: 316.625
Hydrophobic surface: 514.179	Hydrophilic surface: 66.895

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.