MMsINC Database Search


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MMsINC code: MMs03210092

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(C)c1cc(Nc2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C15H13NO3/c1-10(17)11-5-4-6-12(9-11)16-14-8-3-2-7-13(14)15(18)19/h2-9,16H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3825 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.54732	SlogP: 1.9963	Reactive groups: 0

Topological Properties
Globularity: 0.028224	Sterimol/B1: 2.41523	Sterimol/B2: 3.19611	Sterimol/B3: 4.50093
Sterimol/B4: 4.86215	Sterimol/L: 14.9215

Surface and Volume Properties
Accessible surface: 474.048	Positive charged surface: 236.336	Negative charged surface: 237.712	Volume: 241.875
Hydrophobic surface: 351.261	Hydrophilic surface: 122.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03210091
PUBCHEM-ZINC05138098