MMsINC Database Search


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MMsINC code: MMs03296526

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1ccccc1O

InChI:

InChI=1/C22H17ClN2O3/c23-17-11-5-4-10-16(17)14-19(25-21(27)15-8-2-1-3-9-15)22(28)24-18-12-6-7-13-20(18)26/h1-14,26H,(H,24,28)(H,25,27)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.693 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -6.23905	SlogP: 4.4552	Reactive groups: 0

Topological Properties
Globularity: 0.0721182	Sterimol/B1: 3.85041	Sterimol/B2: 3.95904	Sterimol/B3: 6.43401
Sterimol/B4: 6.60172	Sterimol/L: 16.1928

Surface and Volume Properties
Accessible surface: 625.783	Positive charged surface: 313.646	Negative charged surface: 312.137	Volume: 358.625
Hydrophobic surface: 543.425	Hydrophilic surface: 82.358

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.