MMsINC Database Search


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

MMsINC code: MMs02237967

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

OC(=O)c1c(cc2c([nH]c3c2cccc3)c1C)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H17NO3/c1-12-7-9-14(10-8-12)21(24)17-11-16-15-5-3-4-6-18(15)23-20(16)13(2)19(17)22(25)26/h3-11,23H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4558 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.19806	SlogP: 4.86714	Reactive groups: 0

Topological Properties
Globularity: 0.102997	Sterimol/B1: 2.37593	Sterimol/B2: 3.67491	Sterimol/B3: 6.20589
Sterimol/B4: 6.88849	Sterimol/L: 16.5835

Surface and Volume Properties
Accessible surface: 584.429	Positive charged surface: 308.595	Negative charged surface: 265.115	Volume: 326.375
Hydrophobic surface: 471.491	Hydrophilic surface: 112.938

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02237968
NCID-ZINC01580340