MMsINC Database Search


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

MMsINC code: MMs01492687

Type: Neutral
Formula: C₁₄H₁₃NO₆

SMILES:

o1cccc1CNC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H13NO6/c16-9-3-4-11(12(17)6-9)14(19)21-8-13(18)15-7-10-2-1-5-20-10/h1-6,16-17H,7-8H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6294 kcal/mol

Physical Properties
Molecular Weight: 291.259 g/mol	logS: -2.73475	SlogP: 1.4304	Reactive groups: 0

Topological Properties
Globularity: 0.0197818	Sterimol/B1: 2.9057	Sterimol/B2: 3.50537	Sterimol/B3: 3.97388
Sterimol/B4: 4.44237	Sterimol/L: 18.3239

Surface and Volume Properties
Accessible surface: 538.901	Positive charged surface: 313.806	Negative charged surface: 225.095	Volume: 257.25
Hydrophobic surface: 338.556	Hydrophilic surface: 200.345

Pharmacophoric Properties
Hydrogen bond donors: 3	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.