MMsINC Database Search


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MMsINC code: MMs03343170

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₂

SMILES:

Clc1cc(Cl)cc(\C=C\c2ccccc2OCC)c1OC

InChI:

InChI=1/C17H16Cl2O2/c1-3-21-16-7-5-4-6-12(16)8-9-13-10-14(18)11-15(19)17(13)20-2/h4-11H,3H2,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3782 kcal/mol

Physical Properties
Molecular Weight: 323.219 g/mol	logS: -5.52871	SlogP: 5.5711	Reactive groups: 0

Topological Properties
Globularity: 0.0207985	Sterimol/B1: 2.57583	Sterimol/B2: 2.78453	Sterimol/B3: 3.65891
Sterimol/B4: 8.54925	Sterimol/L: 15.0661

Surface and Volume Properties
Accessible surface: 567.674	Positive charged surface: 291.329	Negative charged surface: 276.345	Volume: 298
Hydrophobic surface: 535.506	Hydrophilic surface: 32.168

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.