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MMsINC code: MMs03287603

Type: Ionized
Formula: C₁₃H₁₇N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1[nH+]cc([O-])cc1)C(=O)[O-]

InChI:

InChI=1/C13H18N2O5/c1-13(2,3)20-12(19)15-10(11(17)18)6-8-4-5-9(16)7-14-8/h4-5,7,10,16H,6H2,1-3H3,(H,15,19)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.42109 kcal/mol

Physical Properties
Molecular Weight: 281.288 g/mol	logS: -1.67611	SlogP: -0.16983	Reactive groups: 0

Topological Properties
Globularity: 0.0834243	Sterimol/B1: 2.35897	Sterimol/B2: 4.67688	Sterimol/B3: 4.92099
Sterimol/B4: 7.14795	Sterimol/L: 14.0519

Surface and Volume Properties
Accessible surface: 507.851	Positive charged surface: 299.727	Negative charged surface: 208.123	Volume: 257.25
Hydrophobic surface: 288.934	Hydrophilic surface: 218.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs03287602
PUBCHEM-ZINC05498849