MMsINC Database Search


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

MMsINC code: MMs00031888

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O1C2C(OCC2O)C(NC(=O)Nc2ccc(OC)cc2)C1

InChI:

InChI=1/C14H18N2O5/c1-19-9-4-2-8(3-5-9)15-14(18)16-10-6-20-13-11(17)7-21-12(10)13/h2-5,10-13,17H,6-7H2,1H3,(H2,15,16,18)/t10-,11+,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0487 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -1.85899	SlogP: 0.3438	Reactive groups: 0

Topological Properties
Globularity: 0.0336149	Sterimol/B1: 3.41211	Sterimol/B2: 3.46481	Sterimol/B3: 3.88333
Sterimol/B4: 3.95889	Sterimol/L: 18.6426

Surface and Volume Properties
Accessible surface: 528.76	Positive charged surface: 404.961	Negative charged surface: 123.798	Volume: 266.125
Hydrophobic surface: 379.586	Hydrophilic surface: 149.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.