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MMsINC code: MMs01795043

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

O(C(=O)c1ccccc1NC(=O)C(NCCO)CC(O)=O)C

InChI:

InChI=1/C14H18N2O6/c1-22-14(21)9-4-2-3-5-10(9)16-13(20)11(8-12(18)19)15-6-7-17/h2-5,11,15,17H,6-8H2,1H3,(H,16,20)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2786 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -1.41086	SlogP: -0.1631	Reactive groups: 0

Topological Properties
Globularity: 0.147072	Sterimol/B1: 2.0749	Sterimol/B2: 4.62022	Sterimol/B3: 4.86553
Sterimol/B4: 8.58644	Sterimol/L: 14.6242

Surface and Volume Properties
Accessible surface: 550.836	Positive charged surface: 390.07	Negative charged surface: 160.766	Volume: 279.25
Hydrophobic surface: 360.224	Hydrophilic surface: 190.612

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.