MMsINC Database Search


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

MMsINC code: MMs03301136

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1ccc(cc1)-c1c(C(O)=O)c(nc(C)c1C(O)=O)C

InChI:

InChI=1/C16H15NO5/c1-8-12(15(18)19)14(13(16(20)21)9(2)17-8)10-4-6-11(22-3)7-5-10/h4-7H,1-3H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.302 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.16908	SlogP: 2.77044	Reactive groups: 0

Topological Properties
Globularity: 0.0909055	Sterimol/B1: 2.61375	Sterimol/B2: 3.15799	Sterimol/B3: 3.72421
Sterimol/B4: 7.84684	Sterimol/L: 14.332

Surface and Volume Properties
Accessible surface: 519.667	Positive charged surface: 335.948	Negative charged surface: 182.032	Volume: 272.375
Hydrophobic surface: 355.91	Hydrophilic surface: 163.757

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03301137
PUBCHEM-ZINC05536016