MMsINC Database Search


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MMsINC code: MMs02554171

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H13ClN2O2/c17-12-8-5-11(6-9-12)7-10-15(20)19-14-4-2-1-3-13(14)16(18)21/h1-10H,(H2,18,21)(H,19,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4147 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.8471	SlogP: 3.0908	Reactive groups: 0

Topological Properties
Globularity: 0.00855369	Sterimol/B1: 2.37608	Sterimol/B2: 2.67816	Sterimol/B3: 3.36639
Sterimol/B4: 6.41292	Sterimol/L: 17.4101

Surface and Volume Properties
Accessible surface: 533.091	Positive charged surface: 253.635	Negative charged surface: 279.456	Volume: 274.625
Hydrophobic surface: 402.043	Hydrophilic surface: 131.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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.