MMsINC Database Search


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MMsINC code: MMs00804760

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1cc(Cl)cc(\C=C\C(=O)c2ccccc2)c1O

InChI:

InChI=1/C15H10Cl2O2/c16-12-8-11(15(19)13(17)9-12)6-7-14(18)10-4-2-1-3-5-10/h1-9,19H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5029 kcal/mol

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

Topological Properties
Globularity: 0.00160585	Sterimol/B1: 2.11076	Sterimol/B2: 2.22461	Sterimol/B3: 4.77729
Sterimol/B4: 4.9661	Sterimol/L: 15.8201

Surface and Volume Properties
Accessible surface: 507.687	Positive charged surface: 187.714	Negative charged surface: 319.974	Volume: 255.375
Hydrophobic surface: 432.924	Hydrophilic surface: 74.763

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.