MMsINC Database Search


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

MMsINC code: MMs02819281

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O1c2c(C=CC1(C)C)c1n(c3cc(OC)c(OC)cc3c1cc2C)C

InChI:

InChI=1/C21H23NO3/c1-12-9-15-14-10-17(23-5)18(24-6)11-16(14)22(4)19(15)13-7-8-21(2,3)25-20(12)13/h7-11H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.227 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.00972	SlogP: 5.20052	Reactive groups: 0

Topological Properties
Globularity: 0.0361942	Sterimol/B1: 2.27525	Sterimol/B2: 2.54563	Sterimol/B3: 3.98021
Sterimol/B4: 8.08768	Sterimol/L: 16.0394

Surface and Volume Properties
Accessible surface: 587.651	Positive charged surface: 433.382	Negative charged surface: 143.176	Volume: 338.75
Hydrophobic surface: 525.09	Hydrophilic surface: 62.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.