MMsINC Database Search


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

MMsINC code: MMs01038938

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2c(cc(cc2)CC)C(=O)C=C1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C19H17NO4/c1-3-12-8-9-16-13(10-12)15(21)11-18(24-16)19(22)20-14-6-4-5-7-17(14)23-2/h4-11H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8097 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.81654	SlogP: 3.35527	Reactive groups: 1

Topological Properties
Globularity: 0.0230472	Sterimol/B1: 2.2011	Sterimol/B2: 3.90798	Sterimol/B3: 4.83325
Sterimol/B4: 5.47561	Sterimol/L: 18.1841

Surface and Volume Properties
Accessible surface: 583.614	Positive charged surface: 367.807	Negative charged surface: 215.807	Volume: 307.75
Hydrophobic surface: 473.003	Hydrophilic surface: 110.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.