MMsINC Database Search


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

MMsINC code: MMs01971592

Type: Ionized
Formula: C₂₂H₂₄NO₄+

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccc(OC)cc1)c(cc(O)c2C[NH+]1CCCC1)C

InChI:

InChI=1/C22H23NO4/c1-14-11-18(24)17(13-23-9-3-4-10-23)22-20(14)21(25)19(27-22)12-15-5-7-16(26-2)8-6-15/h5-8,11-12,24H,3-4,9-10,13H2,1-2H3/p+1/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9039 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -5.11028	SlogP: 2.77052	Reactive groups: 1

Topological Properties
Globularity: 0.0830302	Sterimol/B1: 2.45824	Sterimol/B2: 3.52529	Sterimol/B3: 4.21992
Sterimol/B4: 9.7716	Sterimol/L: 16.5647

Surface and Volume Properties
Accessible surface: 631.125	Positive charged surface: 459.881	Negative charged surface: 171.244	Volume: 361.625
Hydrophobic surface: 527.659	Hydrophilic surface: 103.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01971591
IBS-ZINC06764261