MMsINC Database Search


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

MMsINC code: MMs01450497

Type: Neutral
Formula: C₂₄H₁₈ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C24H18ClNO5/c1-15(27)18-6-4-5-9-21(18)26-22(28)14-31-24(30)20-8-3-2-7-19(20)23(29)16-10-12-17(25)13-11-16/h2-13H,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.5 kcal/mol

Physical Properties
Molecular Weight: 435.863 g/mol	logS: -6.88241	SlogP: 4.5691	Reactive groups: 0

Topological Properties
Globularity: 0.0461836	Sterimol/B1: 3.65051	Sterimol/B2: 4.44574	Sterimol/B3: 4.48306
Sterimol/B4: 8.82147	Sterimol/L: 16.9574

Surface and Volume Properties
Accessible surface: 711.872	Positive charged surface: 355.5	Negative charged surface: 356.372	Volume: 392
Hydrophobic surface: 593.886	Hydrophilic surface: 117.986

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.