MMsINC Database Search


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

MMsINC code: MMs00883695

Type: Ionized
Formula: C₂₂H₂₀NO₅-

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C22H21NO5/c1-27-19-10-6-15(7-11-19)20-12-8-17(9-13-21(24)25)23(20)18-5-3-4-16(14-18)22(26)28-2/h3-8,10-12,14H,9,13H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0761 kcal/mol

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -4.69942	SlogP: 2.62197	Reactive groups: 0

Topological Properties
Globularity: 0.136293	Sterimol/B1: 3.44442	Sterimol/B2: 4.08003	Sterimol/B3: 4.67126
Sterimol/B4: 8.88501	Sterimol/L: 16.9229

Surface and Volume Properties
Accessible surface: 645.733	Positive charged surface: 421.876	Negative charged surface: 223.857	Volume: 366
Hydrophobic surface: 503.924	Hydrophilic surface: 141.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00883694
CHEMDIV-ZINC02621729