MMsINC Database Search


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MMsINC code: MMs00647111

Type: Neutral
Formula: C₂₀H₁₁ClO₅

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)c3occc3)c2)C1=O

InChI:

InChI=1/C20H11ClO5/c21-16-5-2-1-4-13(16)15-11-25-18-10-12(7-8-14(18)19(15)22)26-20(23)17-6-3-9-24-17/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.511 kcal/mol

Physical Properties
Molecular Weight: 366.756 g/mol	logS: -6.8592	SlogP: 4.7684	Reactive groups: 1

Topological Properties
Globularity: 0.0359876	Sterimol/B1: 2.37319	Sterimol/B2: 2.68471	Sterimol/B3: 4.44477
Sterimol/B4: 5.2725	Sterimol/L: 19.9911

Surface and Volume Properties
Accessible surface: 593.643	Positive charged surface: 261.877	Negative charged surface: 331.766	Volume: 315.375
Hydrophobic surface: 516.541	Hydrophilic surface: 77.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.