MMsINC Database Search


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MMsINC code: MMs00718528

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₃

SMILES:

Clc1cc(cc(OC)c1OCc1ccc(Cl)cc1)CO

InChI:

InChI=1/C15H14Cl2O3/c1-19-14-7-11(8-18)6-13(17)15(14)20-9-10-2-4-12(16)5-3-10/h2-7,18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3004 kcal/mol

Physical Properties
Molecular Weight: 313.18 g/mol	logS: -4.49314	SlogP: 4.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0232772	Sterimol/B1: 2.39455	Sterimol/B2: 2.73875	Sterimol/B3: 2.92054
Sterimol/B4: 8.24446	Sterimol/L: 17.13

Surface and Volume Properties
Accessible surface: 535.539	Positive charged surface: 291.184	Negative charged surface: 244.355	Volume: 277.625
Hydrophobic surface: 457.743	Hydrophilic surface: 77.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.