MMsINC Database Search


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

MMsINC code: MMs00563130

Type: Neutral
Formula: C₂₂H₂₉NO₃

SMILES:

Oc1c(cc(cc1Nc1ccccc1C(OC)=O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C22H29NO3/c1-21(2,3)14-12-16(22(4,5)6)19(24)18(13-14)23-17-11-9-8-10-15(17)20(25)26-7/h8-13,23-24H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.124 kcal/mol

Physical Properties
Molecular Weight: 355.478 g/mol	logS: -6.75069	SlogP: 5.5174	Reactive groups: 0

Topological Properties
Globularity: 0.314309	Sterimol/B1: 2.55643	Sterimol/B2: 5.01463	Sterimol/B3: 5.86427
Sterimol/B4: 7.92608	Sterimol/L: 14.5667

Surface and Volume Properties
Accessible surface: 603.943	Positive charged surface: 426.94	Negative charged surface: 177.003	Volume: 367.75
Hydrophobic surface: 451.63	Hydrophilic surface: 152.313

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.