MMsINC Database Search


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

MMsINC code: MMs00136351

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

o1cccc1Cn1c(ccc1CCC(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C19H19NO4/c1-23-16-8-4-14(5-9-16)18-10-6-15(7-11-19(21)22)20(18)13-17-3-2-12-24-17/h2-6,8-10,12H,7,11,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1485 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.75285	SlogP: 4.08857	Reactive groups: 0

Topological Properties
Globularity: 0.145293	Sterimol/B1: 2.29206	Sterimol/B2: 3.85354	Sterimol/B3: 5.61649
Sterimol/B4: 6.64752	Sterimol/L: 16.8633

Surface and Volume Properties
Accessible surface: 577.569	Positive charged surface: 351.183	Negative charged surface: 226.385	Volume: 315.75
Hydrophobic surface: 451.788	Hydrophilic surface: 125.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00136352
ASINEX-ZINC00470001