MMsINC Database Search


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MMsINC code: MMs01301544

Type: Tautomer
Formula: C₁₃H₁₂N₂O₅

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)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9727 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.42462	SlogP: 0.6455	Reactive groups: 0

Topological Properties
Globularity: 0.0511193	Sterimol/B1: 2.45927	Sterimol/B2: 3.1106	Sterimol/B3: 4.2475
Sterimol/B4: 6.87941	Sterimol/L: 14.9871

Surface and Volume Properties
Accessible surface: 497.328	Positive charged surface: 264.709	Negative charged surface: 228.641	Volume: 239.625
Hydrophobic surface: 241.983	Hydrophilic surface: 255.345

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01301542
ENAMINE-ZINC03191982