MMsINC Database Search


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

MMsINC code: MMs01484066

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C20H19NO4/c1-13-7-8-17-15(11-19(22)25-18(17)9-13)12-24-20(23)14-5-4-6-16(10-14)21(2)3/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.118 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.35799	SlogP: 3.22042	Reactive groups: 0

Topological Properties
Globularity: 0.00556862	Sterimol/B1: 2.512	Sterimol/B2: 2.51418	Sterimol/B3: 3.03098
Sterimol/B4: 6.89436	Sterimol/L: 19.5079

Surface and Volume Properties
Accessible surface: 606.65	Positive charged surface: 378.17	Negative charged surface: 228.479	Volume: 326.875
Hydrophobic surface: 499.281	Hydrophilic surface: 107.369

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.