MMsINC Database Search


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MMsINC code: MMs03455413

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5723 kcal/mol

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

Topological Properties
Globularity: 0.0015368	Sterimol/B1: 2.15246	Sterimol/B2: 2.19349	Sterimol/B3: 2.9766
Sterimol/B4: 6.69228	Sterimol/L: 16.2877

Surface and Volume Properties
Accessible surface: 502.734	Positive charged surface: 190.662	Negative charged surface: 312.072	Volume: 256.125
Hydrophobic surface: 417.048	Hydrophilic surface: 85.686

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.