MMsINC Database Search


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MMsINC code: MMs01486757

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1c2c(cccc2)c(OC(=O)c2occc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6147 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -5.86268	SlogP: 4.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0536808	Sterimol/B1: 2.4933	Sterimol/B2: 2.9799	Sterimol/B3: 3.82757
Sterimol/B4: 7.43283	Sterimol/L: 14.5387

Surface and Volume Properties
Accessible surface: 473.078	Positive charged surface: 190.897	Negative charged surface: 273.339	Volume: 239.5
Hydrophobic surface: 426.324	Hydrophilic surface: 46.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.