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MMsINC code: MMs02336246

Type: Ionized
Formula: C₁₅H₁₇N₂O₇-

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(CC(OC)=O)C(=O)[O-]

InChI:

InChI=1/C15H18N2O7/c1-23-13(19)7-11(14(20)21)17-12(18)8-16-15(22)24-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,22)(H,17,18)(H,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9727 kcal/mol

Physical Properties
Molecular Weight: 337.308 g/mol	logS: -2.32678	SlogP: -1.023	Reactive groups: 1

Topological Properties
Globularity: 0.0528754	Sterimol/B1: 2.10802	Sterimol/B2: 3.76495	Sterimol/B3: 3.80548
Sterimol/B4: 8.15784	Sterimol/L: 17.4361

Surface and Volume Properties
Accessible surface: 606.434	Positive charged surface: 371.177	Negative charged surface: 235.257	Volume: 302
Hydrophobic surface: 387.429	Hydrophilic surface: 219.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02336245
NCID-ZINC01708438