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MMsINC code: MMs01301553

Type: Tautomer
Formula: C₁₃H₁₂N₂O₅

SMILES:

O=C/1Nc2c(cccc2)\C\1=C(\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/h2-6,16H,1H3,(H,14,18)(H,15,17)(H,19,20)/b10-9+/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4178 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.39448	SlogP: 0.4971	Reactive groups: 0

Topological Properties
Globularity: 0.0363963	Sterimol/B1: 2.1094	Sterimol/B2: 3.64673	Sterimol/B3: 4.07911
Sterimol/B4: 4.70184	Sterimol/L: 15.8382

Surface and Volume Properties
Accessible surface: 475.571	Positive charged surface: 286.957	Negative charged surface: 188.614	Volume: 239.875
Hydrophobic surface: 234.947	Hydrophilic surface: 240.624

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:

MMs01301550
ENAMINE-ZINC03191983