MMsINC Database Search


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

MMsINC code: MMs01736919

Type: Ionized
Formula: C₂₁H₂₀NO₃-

SMILES:

O(CCC(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C21H21NO3/c1-14(2)11-12-25-16-9-7-15(8-10-16)20-13-18(21(23)24)17-5-3-4-6-19(17)22-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7218 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -6.20825	SlogP: 3.6902	Reactive groups: 0

Topological Properties
Globularity: 0.013364	Sterimol/B1: 2.73443	Sterimol/B2: 3.09246	Sterimol/B3: 3.77387
Sterimol/B4: 6.33363	Sterimol/L: 20.2136

Surface and Volume Properties
Accessible surface: 614.569	Positive charged surface: 349.98	Negative charged surface: 256.121	Volume: 335.5
Hydrophobic surface: 476.423	Hydrophilic surface: 138.146

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:

MMs01736918
IBS-ZINC00486138