MMsINC Database Search


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MMsINC code: MMs02554817

Type: Neutral
Formula: C₁₃H₁₆N₂O₈

SMILES:

O1C(CO)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C13H16N2O8/c1-6(17)21-10-8(5-16)23-12(11(10)22-7(2)18)15-4-3-9(19)14-13(15)20/h3-4,8,10-12,16H,5H2,1-2H3,(H,14,19,20)/t8-,10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1568 kcal/mol

Physical Properties
Molecular Weight: 328.277 g/mol	logS: -1.10779	SlogP: -1.3675	Reactive groups: 0

Topological Properties
Globularity: 0.444539	Sterimol/B1: 2.30823	Sterimol/B2: 3.55277	Sterimol/B3: 7.59202
Sterimol/B4: 8.66882	Sterimol/L: 11.3764

Surface and Volume Properties
Accessible surface: 535.932	Positive charged surface: 327.653	Negative charged surface: 208.279	Volume: 273.5
Hydrophobic surface: 300.763	Hydrophilic surface: 235.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.