MMsINC Database Search


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MMsINC code: MMs02189877

Type: Neutral
Formula: C₁₆H₁₄ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C16H14ClNO/c17-15-9-6-13(7-10-15)8-11-16(19)18-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,18,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5185 kcal/mol

Physical Properties
Molecular Weight: 271.747 g/mol	logS: -4.53902	SlogP: 3.936	Reactive groups: 0

Topological Properties
Globularity: 0.0414672	Sterimol/B1: 3.13452	Sterimol/B2: 3.61713	Sterimol/B3: 3.61905
Sterimol/B4: 5.45462	Sterimol/L: 17.6477

Surface and Volume Properties
Accessible surface: 533.181	Positive charged surface: 253.856	Negative charged surface: 279.325	Volume: 265.625
Hydrophobic surface: 477.354	Hydrophilic surface: 55.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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.