MMsINC Database Search


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

MMsINC code: MMs00879109

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C1CC(Cc2[nH]c(C(=O)[O-])c(c12)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H23NO3/c1-11-17-15(21-18(11)19(23)24)9-13(10-16(17)22)12-5-7-14(8-6-12)20(2,3)4/h5-8,13,21H,9-10H2,1-4H3,(H,23,24)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4107 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -4.61847	SlogP: 2.89679	Reactive groups: 0

Topological Properties
Globularity: 0.0574453	Sterimol/B1: 3.34387	Sterimol/B2: 3.66067	Sterimol/B3: 3.7973
Sterimol/B4: 6.26153	Sterimol/L: 17.6043

Surface and Volume Properties
Accessible surface: 579.853	Positive charged surface: 354.458	Negative charged surface: 225.395	Volume: 323.25
Hydrophobic surface: 383.088	Hydrophilic surface: 196.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00879108
CHEMDIV-ZINC02469574