MMsINC Database Search


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MMsINC code: MMs01227524

Type: Neutral
Formula: C₁₇H₁₇ClO

SMILES:

Clc1cc(ccc1)C1(CCCC1)c1ccc(O)cc1

InChI:

InChI=1/C17H17ClO/c18-15-5-3-4-14(12-15)17(10-1-2-11-17)13-6-8-16(19)9-7-13/h3-9,12,19H,1-2,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3635 kcal/mol

Physical Properties
Molecular Weight: 272.775 g/mol	logS: -5.83244	SlogP: 4.9057	Reactive groups: 0

Topological Properties
Globularity: 0.213041	Sterimol/B1: 2.34011	Sterimol/B2: 3.05097	Sterimol/B3: 5.52489
Sterimol/B4: 7.14204	Sterimol/L: 12.8001

Surface and Volume Properties
Accessible surface: 483.501	Positive charged surface: 264.702	Negative charged surface: 218.799	Volume: 266.25
Hydrophobic surface: 430.948	Hydrophilic surface: 52.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.