MMsINC Database Search


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

MMsINC code: MMs01547284

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)COc1ccccc1C(=O)N

InChI:

InChI=1/C16H15ClN2O3/c17-13-7-3-1-5-11(13)9-19-15(20)10-22-14-8-4-2-6-12(14)16(18)21/h1-8H,9-10H2,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3588 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.36214	SlogP: 2.4005	Reactive groups: 0

Topological Properties
Globularity: 0.0392403	Sterimol/B1: 2.4122	Sterimol/B2: 4.74463	Sterimol/B3: 4.89194
Sterimol/B4: 5.90549	Sterimol/L: 16.9242

Surface and Volume Properties
Accessible surface: 561.852	Positive charged surface: 308.541	Negative charged surface: 253.311	Volume: 286.875
Hydrophobic surface: 414.224	Hydrophilic surface: 147.628

Pharmacophoric Properties
Hydrogen bond donors: 2	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.