MMsINC Database Search


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

MMsINC code: MMs01456640

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C21H17NO5/c23-20(22-17-7-5-14-3-1-2-4-15(14)11-17)13-27-21(24)16-6-8-18-19(12-16)26-10-9-25-18/h1-8,11-12H,9-10,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.529 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.89052	SlogP: 3.4065	Reactive groups: 0

Topological Properties
Globularity: 0.0132161	Sterimol/B1: 2.65725	Sterimol/B2: 3.08723	Sterimol/B3: 3.46831
Sterimol/B4: 5.41794	Sterimol/L: 21.3166

Surface and Volume Properties
Accessible surface: 636.197	Positive charged surface: 392.833	Negative charged surface: 231.881	Volume: 334.125
Hydrophobic surface: 529.087	Hydrophilic surface: 107.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.