MMsINC Database Search


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

MMsINC code: MMs02715822

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C19H18ClNO4/c20-14-7-5-13(6-8-14)19(25)9-11-21(12-10-19)17(22)15-3-1-2-4-16(15)18(23)24/h1-8,25H,9-12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.99 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -4.24645	SlogP: 3.4735	Reactive groups: 0

Topological Properties
Globularity: 0.154324	Sterimol/B1: 2.48561	Sterimol/B2: 3.02979	Sterimol/B3: 5.61045
Sterimol/B4: 7.1924	Sterimol/L: 15.9982

Surface and Volume Properties
Accessible surface: 569.078	Positive charged surface: 309.185	Negative charged surface: 259.893	Volume: 321.375
Hydrophobic surface: 441	Hydrophilic surface: 128.078

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

MMs02715823
PUBCHEM-ZINC00628477