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MMsINC code: MMs02319331

Type: Neutral
Formula: C₁₆H₁₅ClO

SMILES:

Clc1ccc(cc1)C\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8666 kcal/mol

Physical Properties
Molecular Weight: 258.748 g/mol	logS: -5.41865	SlogP: 4.60447	Reactive groups: 0

Topological Properties
Globularity: 0.0757628	Sterimol/B1: 2.59429	Sterimol/B2: 3.78443	Sterimol/B3: 3.9851
Sterimol/B4: 6.12068	Sterimol/L: 16.2889

Surface and Volume Properties
Accessible surface: 518.753	Positive charged surface: 291.945	Negative charged surface: 226.808	Volume: 258.75
Hydrophobic surface: 500.393	Hydrophilic surface: 18.36

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.