MMsINC Database Search


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MMsINC code: MMs02554643

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C16H13Cl2NO/c17-14-7-4-8-15(18)13(14)9-10-16(20)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6435 kcal/mol

Physical Properties
Molecular Weight: 306.192 g/mol	logS: -5.27331	SlogP: 4.5894	Reactive groups: 0

Topological Properties
Globularity: 0.0569443	Sterimol/B1: 3.17326	Sterimol/B2: 3.32716	Sterimol/B3: 4.18424
Sterimol/B4: 5.71718	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 542.894	Positive charged surface: 249.476	Negative charged surface: 293.418	Volume: 279.375
Hydrophobic surface: 488.059	Hydrophilic surface: 54.835

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.