MMsINC Database Search


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MMsINC code: MMs02596419

Type: Neutral
Formula: C₂₀H₁₇ClO

SMILES:

Clc1cc(ccc1)COc1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H17ClO/c1-15-5-7-17(8-6-15)18-9-11-20(12-10-18)22-14-16-3-2-4-19(21)13-16/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5632 kcal/mol

Physical Properties
Molecular Weight: 308.808 g/mol	logS: -6.83775	SlogP: 6.16082	Reactive groups: 0

Topological Properties
Globularity: 0.0313974	Sterimol/B1: 3.48008	Sterimol/B2: 3.69988	Sterimol/B3: 4.2799
Sterimol/B4: 4.66002	Sterimol/L: 19.293

Surface and Volume Properties
Accessible surface: 582.921	Positive charged surface: 273.653	Negative charged surface: 298.647	Volume: 308.25
Hydrophobic surface: 573.904	Hydrophilic surface: 9.0170000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.