MMsINC Database Search


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MMsINC code: MMs00796458

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C15H10Cl2O2/c16-13-2-1-3-14(17)12(13)8-9-15(19)10-4-6-11(18)7-5-10/h1-9,18H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4441 kcal/mol

Physical Properties
Molecular Weight: 293.149 g/mol	logS: -5.07014	SlogP: 4.5951	Reactive groups: 1

Topological Properties
Globularity: 0.0367313	Sterimol/B1: 3.02722	Sterimol/B2: 3.28984	Sterimol/B3: 4.03787
Sterimol/B4: 5.48152	Sterimol/L: 15.1617

Surface and Volume Properties
Accessible surface: 492.332	Positive charged surface: 208.481	Negative charged surface: 283.851	Volume: 256.625
Hydrophobic surface: 406.863	Hydrophilic surface: 85.469

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.