MMsINC Database Search


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

MMsINC code: MMs01975794

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OC(C(O)=O)C)cc2)cc1

InChI:

InChI=1/C17H16ClNO4/c1-10-9-13(18)5-8-15(10)19-16(20)12-3-6-14(7-4-12)23-11(2)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8334 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.62306	SlogP: 3.75262	Reactive groups: 0

Topological Properties
Globularity: 0.0281639	Sterimol/B1: 2.03454	Sterimol/B2: 3.05681	Sterimol/B3: 3.71412
Sterimol/B4: 6.60898	Sterimol/L: 19.4898

Surface and Volume Properties
Accessible surface: 578.338	Positive charged surface: 287.654	Negative charged surface: 290.684	Volume: 300.625
Hydrophobic surface: 425.705	Hydrophilic surface: 152.633

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01975795
IFLAB-ZINC00148414