MMsINC Database Search


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MMsINC code: MMs03533687

Type: Neutral
Formula: C₁₃H₈Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C/C(O)=O

InChI:

InChI=1/C13H8Cl2O3/c14-8-1-4-11(15)10(7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9529 kcal/mol

Physical Properties
Molecular Weight: 283.11 g/mol	logS: -5.47543	SlogP: 4.3512	Reactive groups: 0

Topological Properties
Globularity: 0.141585	Sterimol/B1: 3.74651	Sterimol/B2: 4.49389	Sterimol/B3: 4.53452
Sterimol/B4: 5.26051	Sterimol/L: 13.0112

Surface and Volume Properties
Accessible surface: 472.906	Positive charged surface: 196.838	Negative charged surface: 276.068	Volume: 234.25
Hydrophobic surface: 391.927	Hydrophilic surface: 80.979

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.