MMsINC Database Search


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

MMsINC code: MMs00716393

Type: Neutral
Formula: C₂₅H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C25H18ClNO4/c1-30-19-12-8-16(9-13-19)23-14-21(20-4-2-3-5-22(20)27-23)25(29)31-15-24(28)17-6-10-18(26)11-7-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.744 kcal/mol

Physical Properties
Molecular Weight: 431.875 g/mol	logS: -7.63425	SlogP: 5.6035	Reactive groups: 0

Topological Properties
Globularity: 0.00358578	Sterimol/B1: 2.3096	Sterimol/B2: 2.35809	Sterimol/B3: 2.42127
Sterimol/B4: 13.072	Sterimol/L: 19.6942

Surface and Volume Properties
Accessible surface: 718.485	Positive charged surface: 368.091	Negative charged surface: 339.323	Volume: 394.75
Hydrophobic surface: 623.248	Hydrophilic surface: 95.237

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.