MMsINC Database Search


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MMsINC code: MMs03363297

Type: Neutral
Formula: C₁₅H₉ClO₄

SMILES:

Clc1ccccc1OC1=COC2=CC(=O)C=CC2=C1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9962 kcal/mol

Physical Properties
Molecular Weight: 288.686 g/mol	logS: -4.65292	SlogP: 3.4253	Reactive groups: 1

Topological Properties
Globularity: 0.0934125	Sterimol/B1: 2.24056	Sterimol/B2: 2.58522	Sterimol/B3: 5.20908
Sterimol/B4: 5.69838	Sterimol/L: 14.7064

Surface and Volume Properties
Accessible surface: 471.176	Positive charged surface: 200.4	Negative charged surface: 267.123	Volume: 243.875
Hydrophobic surface: 394.686	Hydrophilic surface: 76.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.