MMsINC Database Search


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

MMsINC code: MMs02704745

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccccc1COC(=O)c1cc(NC(=O)C(C)C)c(cc1)C

InChI:

InChI=1/C19H20ClNO3/c1-12(2)18(22)21-17-10-14(9-8-13(17)3)19(23)24-11-15-6-4-5-7-16(15)20/h4-10,12H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0232 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.04226	SlogP: 4.86632	Reactive groups: 0

Topological Properties
Globularity: 0.012198	Sterimol/B1: 2.32264	Sterimol/B2: 2.74802	Sterimol/B3: 3.12529
Sterimol/B4: 8.60399	Sterimol/L: 18.6605

Surface and Volume Properties
Accessible surface: 614.286	Positive charged surface: 333.008	Negative charged surface: 281.279	Volume: 330.25
Hydrophobic surface: 506.126	Hydrophilic surface: 108.16

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.