MMsINC Database Search


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

MMsINC code: MMs00374843

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

Oc1ccc(cc1)C1N(CCCOC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO5/c1-14-4-6-16(7-5-14)20(25)18-19(15-8-10-17(24)11-9-15)23(12-3-13-28-2)22(27)21(18)26/h4-11,18-19,24H,3,12-13H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0413 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.21732	SlogP: 2.78412	Reactive groups: 0

Topological Properties
Globularity: 0.0950665	Sterimol/B1: 3.75464	Sterimol/B2: 3.8086	Sterimol/B3: 5.09925
Sterimol/B4: 8.54841	Sterimol/L: 18.2614

Surface and Volume Properties
Accessible surface: 671.464	Positive charged surface: 417.002	Negative charged surface: 254.462	Volume: 369.75
Hydrophobic surface: 513.318	Hydrophilic surface: 158.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00374847 ASINEX-ZINC04820191	MMs00374844 ASINEX-ZINC04820191	MMs00374845 ASINEX-ZINC04820191
MMs00374846 ASINEX-ZINC04820191