MMsINC Database Search


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MMsINC code: MMs01737620

Type: Neutral
Formula: C₁₉H₁₇ClO₄

SMILES:

Clc1cc2c(OC(=O)C(C)=C2C)cc1OCc1cc(OC)ccc1

InChI:

InChI=1/C19H17ClO4/c1-11-12(2)19(21)24-17-9-18(16(20)8-15(11)17)23-10-13-5-4-6-14(7-13)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)=105.736 kcal/mol

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

Topological Properties
Globularity: 0.0462048	Sterimol/B1: 3.56832	Sterimol/B2: 3.8876	Sterimol/B3: 4.30858
Sterimol/B4: 6.46883	Sterimol/L: 18.0647

Surface and Volume Properties
Accessible surface: 592.089	Positive charged surface: 337.854	Negative charged surface: 254.235	Volume: 315.25
Hydrophobic surface: 517.9	Hydrophilic surface: 74.189

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.