MMsINC Database Search


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MMsINC code: MMs02621261

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1ccccc1C=1C(Oc2c(cccc2)C=1O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0455 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -4.95686	SlogP: 3.6853	Reactive groups: 0

Topological Properties
Globularity: 0.0779965	Sterimol/B1: 2.78634	Sterimol/B2: 3.11142	Sterimol/B3: 4.75057
Sterimol/B4: 5.36761	Sterimol/L: 14.3103

Surface and Volume Properties
Accessible surface: 454.548	Positive charged surface: 209.544	Negative charged surface: 245.005	Volume: 236.875
Hydrophobic surface: 373.418	Hydrophilic surface: 81.13

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.