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MMsINC code: MMs02693034

Type: Neutral
Formula: C₁₆H₁₂ClNO

SMILES:

Clc1ccc(cc1)/C(=C\c1cc(ccc1O)C)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4409 kcal/mol

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

Topological Properties
Globularity: 0.284024	Sterimol/B1: 2.24229	Sterimol/B2: 2.49719	Sterimol/B3: 5.42402
Sterimol/B4: 8.75064	Sterimol/L: 11.1564

Surface and Volume Properties
Accessible surface: 475.85	Positive charged surface: 231.789	Negative charged surface: 244.06	Volume: 256.375
Hydrophobic surface: 358.598	Hydrophilic surface: 117.252

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.