MMsINC Database Search


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

MMsINC code: MMs01483792

Type: Neutral
Formula: C₁₉H₁₆ClNO₇

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)=O

InChI:

InChI=1/C19H16ClNO7/c1-26-17(23)12-5-8-14(19(25)27-2)15(9-12)21-16(22)10-28-18(24)11-3-6-13(20)7-4-11/h3-9H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.799 kcal/mol

Physical Properties
Molecular Weight: 405.79 g/mol	logS: -5.26079	SlogP: 2.7087	Reactive groups: 0

Topological Properties
Globularity: 0.0270065	Sterimol/B1: 1.969	Sterimol/B2: 3.30558	Sterimol/B3: 3.33075
Sterimol/B4: 11.8636	Sterimol/L: 18.1289

Surface and Volume Properties
Accessible surface: 674.021	Positive charged surface: 411.665	Negative charged surface: 262.356	Volume: 350.75
Hydrophobic surface: 529.725	Hydrophilic surface: 144.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.