MMsINC Database Search


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MMsINC code: MMs01426872

Type: Neutral
Formula: C₁₇H₁₇ClO₂

SMILES:

Clc1ccc(cc1)COc1ccc(OC)cc1CC=C

InChI:

InChI=1/C17H17ClO2/c1-3-4-14-11-16(19-2)9-10-17(14)20-12-13-5-7-15(18)8-6-13/h3,5-11H,1,4,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9449 kcal/mol

Physical Properties
Molecular Weight: 288.774 g/mol	logS: -5.14599	SlogP: 4.92247	Reactive groups: 0

Topological Properties
Globularity: 0.0795555	Sterimol/B1: 2.25112	Sterimol/B2: 3.39111	Sterimol/B3: 3.77825
Sterimol/B4: 8.11388	Sterimol/L: 17.2526

Surface and Volume Properties
Accessible surface: 562.265	Positive charged surface: 323.61	Negative charged surface: 238.655	Volume: 285.75
Hydrophobic surface: 499.596	Hydrophilic surface: 62.669

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.