MMsINC Database Search


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

MMsINC code: MMs00585078

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OCC)=O)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C19H19NO3/c1-4-23-19(22)18-13(3)20(14-7-5-6-12(2)10-14)17-9-8-15(21)11-16(17)18/h5-11,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6097 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.52695	SlogP: 4.12964	Reactive groups: 0

Topological Properties
Globularity: 0.103501	Sterimol/B1: 2.15922	Sterimol/B2: 3.33866	Sterimol/B3: 4.73409
Sterimol/B4: 8.65636	Sterimol/L: 15.3582

Surface and Volume Properties
Accessible surface: 581.417	Positive charged surface: 348.525	Negative charged surface: 227.14	Volume: 308
Hydrophobic surface: 470.811	Hydrophilic surface: 110.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.