MMsINC Database Search


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

MMsINC code: MMs03147082

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCCCC2C)cc1

InChI:

InChI=1/C17H19ClN2O3/c1-10-4-2-3-7-20(10)15(21)9-13-12-8-11(18)5-6-14(12)19-16(13)17(22)23/h5-6,8,10,19H,2-4,7,9H2,1H3,(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7577 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.71436	SlogP: 3.46297	Reactive groups: 0

Topological Properties
Globularity: 0.147025	Sterimol/B1: 2.31864	Sterimol/B2: 5.71915	Sterimol/B3: 6.41342
Sterimol/B4: 6.61331	Sterimol/L: 14.6715

Surface and Volume Properties
Accessible surface: 547.754	Positive charged surface: 330.697	Negative charged surface: 214.01	Volume: 304.375
Hydrophobic surface: 412.324	Hydrophilic surface: 135.43

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03147083
PUBCHEM-ZINC04652861