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MMsINC code: MMs03265507

Type: Ionized
Formula: C₁₃H₁₅N₂O₅+

SMILES:

OC1c2n(c3c(C(=O)C(=O)C(C)C3=O)c2CO)CC1[NH3+]

InChI:

InChI=1/C13H14N2O5/c1-4-10(17)9-7(13(20)11(4)18)5(3-16)8-12(19)6(14)2-15(8)9/h4,6,12,16,19H,2-3,14H2,1H3/p+1/t4-,6-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4707 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -0.5595	SlogP: -1.1496	Reactive groups: 0

Topological Properties
Globularity: 0.10238	Sterimol/B1: 2.53657	Sterimol/B2: 3.55483	Sterimol/B3: 4.04178
Sterimol/B4: 5.84114	Sterimol/L: 11.9112

Surface and Volume Properties
Accessible surface: 455.041	Positive charged surface: 316.114	Negative charged surface: 138.927	Volume: 238.25
Hydrophobic surface: 192.528	Hydrophilic surface: 262.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03265504
PUBCHEM-ZINC05423871