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MMsINC code: MMs01622392

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccc(cc1)C(NC(=O)\C=C\c1ccccc1)C

InChI:

InChI=1/C17H16ClNO/c1-13(15-8-10-16(18)11-9-15)19-17(20)12-7-14-5-3-2-4-6-14/h2-13H,1H3,(H,19,20)/b12-7+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8454 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.86623	SlogP: 4.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0428417	Sterimol/B1: 2.19206	Sterimol/B2: 2.30383	Sterimol/B3: 4.81813
Sterimol/B4: 6.68124	Sterimol/L: 17.4661

Surface and Volume Properties
Accessible surface: 553.834	Positive charged surface: 262.907	Negative charged surface: 290.927	Volume: 283.75
Hydrophobic surface: 493.87	Hydrophilic surface: 59.964

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.