MMsINC Database Search


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MMsINC code: MMs01730668

Type: Neutral
Formula: C₁₅H₉ClO₄

SMILES:

Clc1ccc(cc1)C1=COc2c(C1=O)c(O)cc(O)c2

InChI:

InChI=1/C15H9ClO4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1698 kcal/mol

Physical Properties
Molecular Weight: 288.686 g/mol	logS: -4.26967	SlogP: 3.3674	Reactive groups: 1

Topological Properties
Globularity: 0.0319669	Sterimol/B1: 2.097	Sterimol/B2: 3.47712	Sterimol/B3: 3.53181
Sterimol/B4: 4.83877	Sterimol/L: 16.101

Surface and Volume Properties
Accessible surface: 479.753	Positive charged surface: 229.727	Negative charged surface: 250.025	Volume: 243.875
Hydrophobic surface: 360.15	Hydrophilic surface: 119.603

Pharmacophoric Properties
Hydrogen bond donors: 2	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.