MMsINC Database Search


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

MMsINC code: MMs02435156

Type: Neutral
Formula: C₁₄H₁₉NO₇

SMILES:

O(Cc1ccccc1)C(=O)NC(C(O)C(O)C(O)CO)C=O

InChI:

InChI=1/C14H19NO7/c16-6-10(12(19)13(20)11(18)7-17)15-14(21)22-8-9-4-2-1-3-5-9/h1-6,10-13,17-20H,7-8H2,(H,15,21)/t10-,11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2124 kcal/mol

Physical Properties
Molecular Weight: 313.306 g/mol	logS: -0.83022	SlogP: -1.1783	Reactive groups: 1

Topological Properties
Globularity: 0.0660224	Sterimol/B1: 3.04343	Sterimol/B2: 3.7736	Sterimol/B3: 4.04065
Sterimol/B4: 6.92782	Sterimol/L: 15.7082

Surface and Volume Properties
Accessible surface: 567.59	Positive charged surface: 357.456	Negative charged surface: 210.134	Volume: 283.625
Hydrophobic surface: 312.176	Hydrophilic surface: 255.414

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.