MMsINC Database Search


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

MMsINC code: MMs03067475

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2C(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C21H23NO3/c1-4-25-15-10-8-14(9-11-15)20-18(12-19(23)24)17-7-5-6-16(13(2)3)21(17)22-20/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)=61.6075 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -5.92978	SlogP: 3.64937	Reactive groups: 0

Topological Properties
Globularity: 0.0528908	Sterimol/B1: 3.46166	Sterimol/B2: 3.7873	Sterimol/B3: 3.88171
Sterimol/B4: 7.8305	Sterimol/L: 17.1183

Surface and Volume Properties
Accessible surface: 623.642	Positive charged surface: 378.554	Negative charged surface: 240.234	Volume: 340.125
Hydrophobic surface: 470.477	Hydrophilic surface: 153.165

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:

MMs03067474
PUBCHEM-ZINC03742577