MMsINC Database Search


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

MMsINC code: MMs03263213

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

O(C(=O)c1ccccc1)c1c(CO)c(cnc1C)CO

InChI:

InChI=1/C15H15NO4/c1-10-14(13(9-18)12(8-17)7-16-10)20-15(19)11-5-3-2-4-6-11/h2-7,17-18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2467 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.09623	SlogP: 2.12662	Reactive groups: 0

Topological Properties
Globularity: 0.0862604	Sterimol/B1: 2.25163	Sterimol/B2: 3.67772	Sterimol/B3: 3.86124
Sterimol/B4: 7.75258	Sterimol/L: 15.3513

Surface and Volume Properties
Accessible surface: 497.177	Positive charged surface: 331.482	Negative charged surface: 165.695	Volume: 255.875
Hydrophobic surface: 362.853	Hydrophilic surface: 134.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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.