MMsINC Database Search


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MMsINC code: MMs02692663

Type: Neutral
Formula: C₁₆H₁₄ClNO

SMILES:

Cl\C(=C\c1ccccc1)\C(=O)NCc1ccccc1

InChI:

InChI=1/C16H14ClNO/c17-15(11-13-7-3-1-4-8-13)16(19)18-12-14-9-5-2-6-10-14/h1-11H,12H2,(H,18,19)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2455 kcal/mol

Physical Properties
Molecular Weight: 271.747 g/mol	logS: -4.63556	SlogP: 3.958	Reactive groups: 0

Topological Properties
Globularity: 0.0471166	Sterimol/B1: 3.21505	Sterimol/B2: 3.35615	Sterimol/B3: 4.07089
Sterimol/B4: 5.12752	Sterimol/L: 16.5294

Surface and Volume Properties
Accessible surface: 518.741	Positive charged surface: 266.85	Negative charged surface: 251.891	Volume: 264.125
Hydrophobic surface: 470.697	Hydrophilic surface: 48.044

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.