MMsINC Database Search


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MMsINC code: MMs01740442

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1ccc(cc1)C(=O)c1c2cc(O)ccc2oc1

InChI:

InChI=1/C15H9ClO3/c16-10-3-1-9(2-4-10)15(18)13-8-19-14-6-5-11(17)7-12(13)14/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7638 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -5.27536	SlogP: 4.0228	Reactive groups: 0

Topological Properties
Globularity: 0.0176255	Sterimol/B1: 2.1394	Sterimol/B2: 3.01339	Sterimol/B3: 3.21748
Sterimol/B4: 4.61461	Sterimol/L: 15.6243

Surface and Volume Properties
Accessible surface: 465.728	Positive charged surface: 195.856	Negative charged surface: 264.181	Volume: 237.125
Hydrophobic surface: 369.996	Hydrophilic surface: 95.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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.