MMsINC Database Search


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MMsINC code: MMs01241270

Type: Neutral
Formula: C₁₆H₁₀Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)COc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C16H10Cl2O3/c17-13-5-1-10(7-14(13)18)9-20-12-4-2-11-3-6-16(19)21-15(11)8-12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6959 kcal/mol

Physical Properties
Molecular Weight: 321.159 g/mol	logS: -6.05786	SlogP: 4.771	Reactive groups: 0

Topological Properties
Globularity: 0.0563988	Sterimol/B1: 2.5097	Sterimol/B2: 3.74761	Sterimol/B3: 4.60909
Sterimol/B4: 5.83651	Sterimol/L: 17.5052

Surface and Volume Properties
Accessible surface: 527.77	Positive charged surface: 217.851	Negative charged surface: 309.919	Volume: 270.75
Hydrophobic surface: 453.11	Hydrophilic surface: 74.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.