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MMsINC code: MMs00482896

Type: Neutral
Formula: C₁₄H₁₆N₂O₇

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(CC(O)=O)C(O)=O

InChI:

InChI=1/C14H16N2O7/c17-11(16-10(13(20)21)6-12(18)19)7-15-14(22)23-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3707 kcal/mol

Physical Properties
Molecular Weight: 324.289 g/mol	logS: -1.654	SlogP: 0.2233	Reactive groups: 0

Topological Properties
Globularity: 0.0442502	Sterimol/B1: 2.36832	Sterimol/B2: 4.55271	Sterimol/B3: 4.91145
Sterimol/B4: 5.14572	Sterimol/L: 18.0177

Surface and Volume Properties
Accessible surface: 585.83	Positive charged surface: 348.639	Negative charged surface: 237.191	Volume: 281.75
Hydrophobic surface: 299.465	Hydrophilic surface: 286.365

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00482897
BACHEM-ZINC02384837