MMsINC Database Search


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

MMsINC code: MMs03068405

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(C)c1cc2c([nH]c(-c3c4c(ccc3)cccc4)c2CC(O)=O)cc1

InChI:

InChI=1/C21H17NO3/c1-25-14-9-10-19-17(11-14)18(12-20(23)24)21(22-19)16-8-4-6-13-5-2-3-7-15(13)16/h2-11,22H,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9449 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.02909	SlogP: 4.62377	Reactive groups: 0

Topological Properties
Globularity: 0.168618	Sterimol/B1: 4.50403	Sterimol/B2: 4.54745	Sterimol/B3: 5.22915
Sterimol/B4: 5.64207	Sterimol/L: 16.3476

Surface and Volume Properties
Accessible surface: 565.691	Positive charged surface: 348.238	Negative charged surface: 208.284	Volume: 316.375
Hydrophobic surface: 450.122	Hydrophilic surface: 115.569

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

MMs03068406
PUBCHEM-ZINC03746357