MMsINC Database Search


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

MMsINC code: MMs01742888

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cc(C(O)c2ccccc2)c(NC(=O)C)cc1OC

InChI:

InChI=1/C17H19NO4/c1-11(19)18-14-10-16(22-3)15(21-2)9-13(14)17(20)12-7-5-4-6-8-12/h4-10,17,20H,1-3H3,(H,18,19)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.286 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.23401	SlogP: 2.8394	Reactive groups: 0

Topological Properties
Globularity: 0.160097	Sterimol/B1: 2.48035	Sterimol/B2: 3.57812	Sterimol/B3: 4.22168
Sterimol/B4: 9.33609	Sterimol/L: 12.6977

Surface and Volume Properties
Accessible surface: 518.279	Positive charged surface: 350.974	Negative charged surface: 167.305	Volume: 291
Hydrophobic surface: 430.983	Hydrophilic surface: 87.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.