MMsINC Database Search


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MMsINC code: MMs01301555

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

SMILES:

Oc1[nH]c2c(cccc2)c1C(=O)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C13H12N2O5/c1-6(13(19)20)14-12(18)10(16)9-7-4-2-3-5-8(7)15-11(9)17/h2-6,15,17H,1H3,(H,14,18)(H,19,20)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1172 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.68507	SlogP: -0.6892	Reactive groups: 0

Topological Properties
Globularity: 0.0637939	Sterimol/B1: 2.42981	Sterimol/B2: 4.74931	Sterimol/B3: 5.13402
Sterimol/B4: 5.48653	Sterimol/L: 13.8964

Surface and Volume Properties
Accessible surface: 476.748	Positive charged surface: 220.412	Negative charged surface: 250.858	Volume: 239.25
Hydrophobic surface: 245.723	Hydrophilic surface: 231.025

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01301550
ENAMINE-ZINC03191983