MMsINC Database Search


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MMsINC code: MMs00845646

Type: Neutral
Formula: C₁₃H₁₃NO₈

SMILES:

O(C(=O)c1cc(C(OC)=O)c(nc1C(OC)=O)C(OC)=O)C

InChI:

InChI=1/C13H13NO8/c1-19-10(15)6-5-7(11(16)20-2)9(13(18)22-4)14-8(6)12(17)21-3/h5H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.357 kcal/mol

Physical Properties
Molecular Weight: 311.246 g/mol	logS: -1.9595	SlogP: 0.228	Reactive groups: 0

Topological Properties
Globularity: 0.0302019	Sterimol/B1: 2.68319	Sterimol/B2: 3.03526	Sterimol/B3: 3.24796
Sterimol/B4: 9.0947	Sterimol/L: 12.6661

Surface and Volume Properties
Accessible surface: 548.694	Positive charged surface: 434.086	Negative charged surface: 114.608	Volume: 264.375
Hydrophobic surface: 398.417	Hydrophilic surface: 150.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.