MMsINC Database Search


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MMsINC code: MMs03913945

Type: Ionized
Formula: C₁₈H₁₂NO₃-

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H13NO3/c20-17-9-8-12-4-1-2-7-15(12)16(17)11-19-14-6-3-5-13(10-14)18(21)22/h1-11,20H,(H,21,22)/p-1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9016 kcal/mol

Physical Properties
Molecular Weight: 290.298 g/mol	logS: -5.0554	SlogP: 2.6595	Reactive groups: 0

Topological Properties
Globularity: 0.0879915	Sterimol/B1: 3.1074	Sterimol/B2: 4.33368	Sterimol/B3: 4.72392
Sterimol/B4: 7.06931	Sterimol/L: 15.5629

Surface and Volume Properties
Accessible surface: 516.175	Positive charged surface: 249.84	Negative charged surface: 256.323	Volume: 274.375
Hydrophobic surface: 387.357	Hydrophilic surface: 128.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03913944
SIAL-ZINC02164000