MMsINC Database Search


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MMsINC code: MMs00795817

Type: Ionized
Formula: C₁₅H₁₂NO₅-

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C15H13NO5/c1-21-11-4-2-3-9(7-11)14(18)16-13-6-5-10(17)8-12(13)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8004 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -3.27315	SlogP: 1.0166	Reactive groups: 0

Topological Properties
Globularity: 0.0138846	Sterimol/B1: 2.21384	Sterimol/B2: 3.17938	Sterimol/B3: 3.44672
Sterimol/B4: 5.75254	Sterimol/L: 16.5401

Surface and Volume Properties
Accessible surface: 501.35	Positive charged surface: 283.543	Negative charged surface: 217.807	Volume: 255
Hydrophobic surface: 335.294	Hydrophilic surface: 166.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00795816
CHEMBRIDGE-ZINC04833719