MMsINC Database Search


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

MMsINC code: MMs03864993

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CCn1c2cc(ccc2cc1)C(OC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H21NO3/c1-14-4-7-18(12-15(14)2)24-11-10-21-9-8-16-5-6-17(13-19(16)21)20(22)23-3/h4-9,12-13H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8109 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.74308	SlogP: 4.39014	Reactive groups: 0

Topological Properties
Globularity: 0.0768933	Sterimol/B1: 2.48313	Sterimol/B2: 4.78007	Sterimol/B3: 5.35722
Sterimol/B4: 7.13514	Sterimol/L: 16.4354

Surface and Volume Properties
Accessible surface: 620.179	Positive charged surface: 394.931	Negative charged surface: 219.56	Volume: 329.25
Hydrophobic surface: 556.357	Hydrophilic surface: 63.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.