MMsINC Database Search


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

MMsINC code: MMs03033502

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2[nH]c3c(c2)cccc3)cc1C(OC(C)C)=O

InChI:

InChI=1/C19H17ClN2O3/c1-11(2)25-19(24)14-10-13(7-8-15(14)20)21-18(23)17-9-12-5-3-4-6-16(12)22-17/h3-11,22H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.444 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.56813	SlogP: 4.6388	Reactive groups: 0

Topological Properties
Globularity: 0.0358515	Sterimol/B1: 2.20161	Sterimol/B2: 2.51396	Sterimol/B3: 4.10986
Sterimol/B4: 9.44999	Sterimol/L: 16.9332

Surface and Volume Properties
Accessible surface: 624.607	Positive charged surface: 336.358	Negative charged surface: 283.314	Volume: 327.625
Hydrophobic surface: 494.842	Hydrophilic surface: 129.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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.