MMsINC Database Search


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MMsINC code: MMs02588967

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C15H10Cl2O2/c16-11-7-5-10(13(17)9-11)6-8-15(19)12-3-1-2-4-14(12)18/h1-9,18H/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0535 kcal/mol

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

Topological Properties
Globularity: 0.00164423	Sterimol/B1: 2.15193	Sterimol/B2: 2.18253	Sterimol/B3: 2.56352
Sterimol/B4: 6.83434	Sterimol/L: 15.8859

Surface and Volume Properties
Accessible surface: 498.732	Positive charged surface: 187.904	Negative charged surface: 310.827	Volume: 254.5
Hydrophobic surface: 427.2	Hydrophilic surface: 71.532

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.