MMsINC Database Search


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MMsINC code: MMs03302661

Type: Neutral
Formula: C₂₃H₁₄Cl₂O₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)c1oc(cc1)-c1cc(Cl)ccc1

InChI:

InChI=1/C23H14Cl2O3/c24-16-5-3-4-15(14-16)21-12-13-23(28-21)20(26)10-8-17-9-11-22(27-17)18-6-1-2-7-19(18)25/h1-14H/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0553 kcal/mol

Physical Properties
Molecular Weight: 409.268 g/mol	logS: -9.72559	SlogP: 7.4095	Reactive groups: 1

Topological Properties
Globularity: 0.0186742	Sterimol/B1: 2.19285	Sterimol/B2: 3.45268	Sterimol/B3: 5.02576
Sterimol/B4: 8.32619	Sterimol/L: 18.3349

Surface and Volume Properties
Accessible surface: 673.007	Positive charged surface: 287.61	Negative charged surface: 385.396	Volume: 364.25
Hydrophobic surface: 631.33	Hydrophilic surface: 41.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.