MMsINC Database Search


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MMsINC code: MMs00718449

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1Cl)CO

InChI:

InChI=1/C16H16Cl2O3/c1-2-20-15-8-11(9-19)7-14(18)16(15)21-10-12-5-3-4-6-13(12)17/h3-8,19H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9528 kcal/mol

Physical Properties
Molecular Weight: 327.207 g/mol	logS: -4.82035	SlogP: 4.9962	Reactive groups: 0

Topological Properties
Globularity: 0.0814186	Sterimol/B1: 2.3339	Sterimol/B2: 3.96835	Sterimol/B3: 4.95968
Sterimol/B4: 9.49494	Sterimol/L: 15.9202

Surface and Volume Properties
Accessible surface: 571.284	Positive charged surface: 309.096	Negative charged surface: 262.188	Volume: 294.125
Hydrophobic surface: 479.518	Hydrophilic surface: 91.766

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.