MMsINC Database Search


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MMsINC code: MMs00724430

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)/C(/NC(=O)c2occc2)=C/c2ccccc2)ccc1

InChI:

InChI=1/C20H15ClN2O3/c21-15-8-4-9-16(13-15)22-19(24)17(12-14-6-2-1-3-7-14)23-20(25)18-10-5-11-26-18/h1-13H,(H,22,24)(H,23,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.541 kcal/mol

Physical Properties
Molecular Weight: 366.804 g/mol	logS: -6.35257	SlogP: 4.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0442227	Sterimol/B1: 3.13527	Sterimol/B2: 3.35811	Sterimol/B3: 4.04725
Sterimol/B4: 9.59753	Sterimol/L: 15.6091

Surface and Volume Properties
Accessible surface: 613.234	Positive charged surface: 276.401	Negative charged surface: 336.833	Volume: 332.5
Hydrophobic surface: 542.296	Hydrophilic surface: 70.938

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.