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MMsINC code: MMs01779344

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C(O)=O

InChI:

InChI=1/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3408 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -1.74375	SlogP: 0.98797	Reactive groups: 0

Topological Properties
Globularity: 0.0556294	Sterimol/B1: 2.69393	Sterimol/B2: 2.98476	Sterimol/B3: 3.19408
Sterimol/B4: 7.79574	Sterimol/L: 12.7943

Surface and Volume Properties
Accessible surface: 455.86	Positive charged surface: 258.108	Negative charged surface: 191.908	Volume: 228.375
Hydrophobic surface: 236.469	Hydrophilic surface: 219.391

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs01779345
IBS-ZINC01871563