MMsINC Database Search


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MMsINC code: MMs01724914

Type: Ionized
Formula: C₁₃H₁₀NO₅-

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)[O-])C(=O)c1c2)CC

InChI:

InChI=1/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4696 kcal/mol

Physical Properties
Molecular Weight: 260.225 g/mol	logS: -2.5868	SlogP: 0.0717	Reactive groups: 1

Topological Properties
Globularity: 0.0545894	Sterimol/B1: 2.24889	Sterimol/B2: 2.54306	Sterimol/B3: 3.48067
Sterimol/B4: 7.96871	Sterimol/L: 12.9456

Surface and Volume Properties
Accessible surface: 429.581	Positive charged surface: 244.733	Negative charged surface: 184.848	Volume: 221.5
Hydrophobic surface: 222.291	Hydrophilic surface: 207.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01724913
FDA-ZINC00001875