MMsINC Database Search


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MMsINC code: MMs00717247

Type: Neutral
Formula: C₂₀H₁₇ClO₅

SMILES:

Clc1cc2c(OC(=O)C(C)=C2C)cc1OCC(OCc1ccccc1)=O

InChI:

InChI=1/C20H17ClO5/c1-12-13(2)20(23)26-17-9-18(16(21)8-15(12)17)24-11-19(22)25-10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.168 kcal/mol

Physical Properties
Molecular Weight: 372.804 g/mol	logS: -6.07909	SlogP: 4.441	Reactive groups: 1

Topological Properties
Globularity: 0.0247421	Sterimol/B1: 3.61748	Sterimol/B2: 3.62004	Sterimol/B3: 4.99747
Sterimol/B4: 6.16041	Sterimol/L: 19.3098

Surface and Volume Properties
Accessible surface: 635.179	Positive charged surface: 334.484	Negative charged surface: 300.695	Volume: 337.25
Hydrophobic surface: 526.975	Hydrophilic surface: 108.204

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.