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MMsINC code: MMs00297188

Type: Neutral
Formula: C₁₃H₁₆N₂O₇

SMILES:

O1C(COC(=O)C)C(OC(=O)C)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C13H16N2O7/c1-7(16)20-6-10-9(21-8(2)17)5-12(22-10)15-4-3-11(18)14-13(15)19/h3-4,9-10,12H,5-6H2,1-2H3,(H,14,18,19)/t9-,10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1523 kcal/mol

Physical Properties
Molecular Weight: 312.278 g/mol	logS: -1.5121	SlogP: -0.3383	Reactive groups: 0

Topological Properties
Globularity: 0.119004	Sterimol/B1: 2.04836	Sterimol/B2: 3.49149	Sterimol/B3: 3.9518
Sterimol/B4: 9.71322	Sterimol/L: 14.0167

Surface and Volume Properties
Accessible surface: 535.136	Positive charged surface: 315.889	Negative charged surface: 219.247	Volume: 267.25
Hydrophobic surface: 318.288	Hydrophilic surface: 216.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.