MMsINC Database Search


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MMsINC code: MMs00044354

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

SMILES:

O(c1ccccc1C(=O)[O-])c1nc(OC)cc(OC)n1

InChI:

InChI=1/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8268 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -3.62532	SlogP: 0.6496	Reactive groups: 0

Topological Properties
Globularity: 0.172739	Sterimol/B1: 2.55646	Sterimol/B2: 3.62758	Sterimol/B3: 5.23481
Sterimol/B4: 6.82884	Sterimol/L: 13.9046

Surface and Volume Properties
Accessible surface: 476.861	Positive charged surface: 303.224	Negative charged surface: 173.638	Volume: 241.625
Hydrophobic surface: 353.922	Hydrophilic surface: 122.939

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

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:

MMs00044353
APOLLO-ZINC00154230