MMsINC Database Search


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

MMsINC code: MMs00915688

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2

InChI:

InChI=1/C20H20N2O5/c1-22-16-7-5-4-6-13(16)14(19(22)20(24)25)11-18(23)21-15-10-12(26-2)8-9-17(15)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.525 kcal/mol

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.08378	SlogP: 2.09937	Reactive groups: 0

Topological Properties
Globularity: 0.0771036	Sterimol/B1: 2.23007	Sterimol/B2: 3.48656	Sterimol/B3: 5.28371
Sterimol/B4: 7.62711	Sterimol/L: 16.1857

Surface and Volume Properties
Accessible surface: 599.337	Positive charged surface: 401.103	Negative charged surface: 193.329	Volume: 340.75
Hydrophobic surface: 505.966	Hydrophilic surface: 93.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00915687
CHEMDIV-ZINC03660302