MMsINC Database Search


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MMsINC code: MMs03778974

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccoc2C)cc1\C=N\OCC#C

InChI:

InChI=1/C16H13ClN2O3/c1-3-7-22-18-10-12-9-13(4-5-15(12)17)19-16(20)14-6-8-21-11(14)2/h1,4-6,8-10H,7H2,2H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.303 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -5.15351	SlogP: 3.47743	Reactive groups: 0

Topological Properties
Globularity: 0.0205134	Sterimol/B1: 2.12333	Sterimol/B2: 2.16323	Sterimol/B3: 3.67643
Sterimol/B4: 8.37155	Sterimol/L: 18.5484

Surface and Volume Properties
Accessible surface: 577.634	Positive charged surface: 277.557	Negative charged surface: 300.078	Volume: 289.375
Hydrophobic surface: 469.966	Hydrophilic surface: 107.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.