MMsINC Database Search


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MMsINC code: MMs02489381

Type: Neutral
Formula: C₁₈H₁₄N₂O₈

SMILES:

O1CCOC(=O)c2nc(ccc2)C(OCCOC(=O)c2nc(ccc2)C1=O)=O

InChI:

InChI=1/C18H14N2O8/c21-15-11-3-1-4-12(19-11)16(22)26-8-10-28-18(24)14-6-2-5-13(20-14)17(23)27-9-7-25-15/h1-6H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.273 kcal/mol

Physical Properties
Molecular Weight: 386.316 g/mol	logS: -2.95038	SlogP: 0.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0198772	Sterimol/B1: 2.81323	Sterimol/B2: 3.08417	Sterimol/B3: 5.95673
Sterimol/B4: 5.9596	Sterimol/L: 16.1399

Surface and Volume Properties
Accessible surface: 577.932	Positive charged surface: 357.231	Negative charged surface: 220.701	Volume: 326.125
Hydrophobic surface: 379.97	Hydrophilic surface: 197.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.