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MMsINC code: MMs02703343

Type: Neutral
Formula: C₁₆H₁₂ClNO

SMILES:

Clc1cc(ccc1O)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C16H12ClNO/c1-11-2-5-13(6-3-11)14(10-18)8-12-4-7-16(19)15(17)9-12/h2-9,19H,1H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4261 kcal/mol

Physical Properties
Molecular Weight: 269.731 g/mol	logS: -4.86538	SlogP: 4.4182	Reactive groups: 0

Topological Properties
Globularity: 0.0634998	Sterimol/B1: 3.41833	Sterimol/B2: 3.6497	Sterimol/B3: 3.93562
Sterimol/B4: 4.90778	Sterimol/L: 15.8203

Surface and Volume Properties
Accessible surface: 504.068	Positive charged surface: 247.997	Negative charged surface: 256.071	Volume: 257.625
Hydrophobic surface: 405.668	Hydrophilic surface: 98.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.