MMsINC Database Search


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MMsINC code: MMs02493806

Type: Neutral
Formula: C₁₆H₁₅ClO

SMILES:

Clc1cc2c(CCCC2(O)c2ccccc2)cc1

InChI:

InChI=1/C16H15ClO/c17-14-9-8-12-5-4-10-16(18,15(12)11-14)13-6-2-1-3-7-13/h1-3,6-9,11,18H,4-5,10H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4622 kcal/mol

Physical Properties
Molecular Weight: 258.748 g/mol	logS: -4.55895	SlogP: 4.22367	Reactive groups: 0

Topological Properties
Globularity: 0.202113	Sterimol/B1: 3.18249	Sterimol/B2: 4.63091	Sterimol/B3: 4.82912
Sterimol/B4: 6.32874	Sterimol/L: 11.9083

Surface and Volume Properties
Accessible surface: 457.31	Positive charged surface: 232.069	Negative charged surface: 225.241	Volume: 248.125
Hydrophobic surface: 428.421	Hydrophilic surface: 28.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.