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MMsINC code: MMs01301543

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9966 kcal/mol

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

Topological Properties
Globularity: 0.0782038	Sterimol/B1: 3.3558	Sterimol/B2: 3.87993	Sterimol/B3: 4.42752
Sterimol/B4: 5.71788	Sterimol/L: 12.5867

Surface and Volume Properties
Accessible surface: 470.552	Positive charged surface: 262.806	Negative charged surface: 207.745	Volume: 238.75
Hydrophobic surface: 214.277	Hydrophilic surface: 256.275

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

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Parent related molecule:

MMs01301542
ENAMINE-ZINC03191982