MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03249689

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)/C(=N/NC(=O)COc1ccccc1)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.931 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.65542	SlogP: 3.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0230178	Sterimol/B1: 2.41554	Sterimol/B2: 2.76478	Sterimol/B3: 2.98755
Sterimol/B4: 8.89872	Sterimol/L: 15.7436

Surface and Volume Properties
Accessible surface: 558.646	Positive charged surface: 280.722	Negative charged surface: 277.924	Volume: 286.375
Hydrophobic surface: 488.513	Hydrophilic surface: 70.133

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.