MMsINC Database Search


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MMsINC code: MMs00488793

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccccc1\C=N\NC(=O)COc1ccccc1C

InChI:

InChI=1/C16H15ClN2O2/c1-12-6-2-5-9-15(12)21-11-16(20)19-18-10-13-7-3-4-8-14(13)17/h2-10H,11H2,1H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.146 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.50973	SlogP: 3.17752	Reactive groups: 0

Topological Properties
Globularity: 0.00370367	Sterimol/B1: 2.0359	Sterimol/B2: 2.37815	Sterimol/B3: 2.51229
Sterimol/B4: 6.70639	Sterimol/L: 18.5801

Surface and Volume Properties
Accessible surface: 555.709	Positive charged surface: 317.349	Negative charged surface: 238.36	Volume: 282.25
Hydrophobic surface: 478.977	Hydrophilic surface: 76.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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.