MMsINC Database Search


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

MMsINC code: MMs01504243

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

o1c(nc(C(OC(C(=O)c2ccc(cc2)C)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C21H19NO4/c1-13-9-11-16(12-10-13)19(23)15(3)26-21(24)18-14(2)25-20(22-18)17-7-5-4-6-8-17/h4-12,15H,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6265 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -6.63349	SlogP: 4.38664	Reactive groups: 0

Topological Properties
Globularity: 0.029511	Sterimol/B1: 2.54078	Sterimol/B2: 4.66261	Sterimol/B3: 4.90321
Sterimol/B4: 6.46487	Sterimol/L: 19.9319

Surface and Volume Properties
Accessible surface: 651.557	Positive charged surface: 360.787	Negative charged surface: 290.77	Volume: 340.375
Hydrophobic surface: 546.104	Hydrophilic surface: 105.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.