MMsINC Database Search


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

MMsINC code: MMs03068442

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

O(CC)c1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C21H23NO3/c1-4-25-16-9-10-19-17(11-16)18(12-20(23)24)21(22-19)15-7-5-14(6-8-15)13(2)3/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6048 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -6.24323	SlogP: 3.64937	Reactive groups: 0

Topological Properties
Globularity: 0.0317324	Sterimol/B1: 3.16346	Sterimol/B2: 3.51932	Sterimol/B3: 4.87508
Sterimol/B4: 5.25994	Sterimol/L: 19.6444

Surface and Volume Properties
Accessible surface: 621.713	Positive charged surface: 385.576	Negative charged surface: 232.05	Volume: 340.875
Hydrophobic surface: 463.141	Hydrophilic surface: 158.572

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

MMs03068441
PUBCHEM-ZINC03746388