MMsINC Database Search


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MMsINC code: MMs00659279

Type: Neutral
Formula: C₂₀H₁₁ClO₅

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OC(=O)c1occc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.509 kcal/mol

Physical Properties
Molecular Weight: 366.756 g/mol	logS: -7.14841	SlogP: 4.6118	Reactive groups: 0

Topological Properties
Globularity: 0.0345978	Sterimol/B1: 2.72366	Sterimol/B2: 3.61989	Sterimol/B3: 3.70779
Sterimol/B4: 4.20408	Sterimol/L: 20.9632

Surface and Volume Properties
Accessible surface: 606.087	Positive charged surface: 261.645	Negative charged surface: 344.442	Volume: 317.5
Hydrophobic surface: 500.125	Hydrophilic surface: 105.962

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.