MMsINC Database Search


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MMsINC code: MMs02890868

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)COc1ccc(cc1)CCO

InChI:

InChI=1/C15H14Cl2O2/c16-14-6-3-12(9-15(14)17)10-19-13-4-1-11(2-5-13)7-8-18/h1-6,9,18H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.734 kcal/mol

Physical Properties
Molecular Weight: 297.181 g/mol	logS: -4.50423	SlogP: 4.37357	Reactive groups: 0

Topological Properties
Globularity: 0.0575676	Sterimol/B1: 2.60973	Sterimol/B2: 3.00217	Sterimol/B3: 4.84359
Sterimol/B4: 5.49991	Sterimol/L: 18.0521

Surface and Volume Properties
Accessible surface: 534.798	Positive charged surface: 265.503	Negative charged surface: 269.295	Volume: 269.625
Hydrophobic surface: 471.839	Hydrophilic surface: 62.959

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.