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MMsINC code: MMs03231443

Type: Neutral
Formula: C₁₆H₁₅ClO

SMILES:

Clc1ccccc1C(CC(O)c1ccccc1)=C

InChI:

InChI=1/C16H15ClO/c1-12(14-9-5-6-10-15(14)17)11-16(18)13-7-3-2-4-8-13/h2-10,16,18H,1,11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.257 kcal/mol

Physical Properties
Molecular Weight: 258.748 g/mol	logS: -4.35928	SlogP: 4.5724	Reactive groups: 0

Topological Properties
Globularity: 0.113711	Sterimol/B1: 2.20006	Sterimol/B2: 3.90406	Sterimol/B3: 4.73247
Sterimol/B4: 7.2152	Sterimol/L: 13.8164

Surface and Volume Properties
Accessible surface: 486.789	Positive charged surface: 244.722	Negative charged surface: 242.067	Volume: 259.375
Hydrophobic surface: 432.112	Hydrophilic surface: 54.677

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.