MMsINC Database Search


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

MMsINC code: MMs00849740

Type: Neutral
Formula: C₁₈H₁₅NO₆

SMILES:

O1C(C(CC1=O)C(=O)Nc1cc(O)c(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C18H15NO6/c20-14-8-11(6-7-12(14)18(23)24)19-17(22)13-9-15(21)25-16(13)10-4-2-1-3-5-10/h1-8,13,16,20H,9H2,(H,19,22)(H,23,24)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3784 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -3.15773	SlogP: 2.4288	Reactive groups: 0

Topological Properties
Globularity: 0.1532	Sterimol/B1: 2.22459	Sterimol/B2: 3.3578	Sterimol/B3: 4.63105
Sterimol/B4: 7.68164	Sterimol/L: 15.3514

Surface and Volume Properties
Accessible surface: 538.907	Positive charged surface: 319.906	Negative charged surface: 219.001	Volume: 297.875
Hydrophobic surface: 314.648	Hydrophilic surface: 224.259

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00849741
CHEMDIV-ZINC00376872