MMsINC Database Search


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

MMsINC code: MMs00593754

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)C)c1ccccc1C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C18H17NO5/c1-3-23-18(22)13-8-4-6-10-15(13)19-17(21)14-9-5-7-11-16(14)24-12(2)20/h4-11H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3666 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.41733	SlogP: 3.0409	Reactive groups: 0

Topological Properties
Globularity: 0.111842	Sterimol/B1: 3.28644	Sterimol/B2: 3.91339	Sterimol/B3: 4.64375
Sterimol/B4: 7.65826	Sterimol/L: 14.9683

Surface and Volume Properties
Accessible surface: 587.838	Positive charged surface: 358.071	Negative charged surface: 229.766	Volume: 304.875
Hydrophobic surface: 486.965	Hydrophilic surface: 100.873

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.