MMsINC Database Search


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

MMsINC code: MMs03781899

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C(=CC(=O)NC1=O)C

InChI:

InChI=1/C10H14N2O5/c1-5-2-8(15)11-10(16)12(5)9-3-6(14)7(4-13)17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7292 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.58212	SlogP: -1.0898	Reactive groups: 0

Topological Properties
Globularity: 0.203129	Sterimol/B1: 2.07354	Sterimol/B2: 3.23394	Sterimol/B3: 4.95302
Sterimol/B4: 6.35223	Sterimol/L: 12.0505

Surface and Volume Properties
Accessible surface: 427.035	Positive charged surface: 278.171	Negative charged surface: 148.864	Volume: 208.5
Hydrophobic surface: 211.192	Hydrophilic surface: 215.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.