MMsINC Database Search


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MMsINC code: MMs00370316

Type: Ionized
Formula: C₁₈H₁₂NO₃-

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H13NO3/c20-17-10-7-12-3-1-2-4-15(12)16(17)11-19-14-8-5-13(6-9-14)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)=60.8044 kcal/mol

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

Topological Properties
Globularity: 0.053916	Sterimol/B1: 3.01786	Sterimol/B2: 3.63776	Sterimol/B3: 3.63777
Sterimol/B4: 7.16327	Sterimol/L: 16.0178

Surface and Volume Properties
Accessible surface: 519.541	Positive charged surface: 250.43	Negative charged surface: 259.398	Volume: 275.75
Hydrophobic surface: 390.675	Hydrophilic surface: 128.866

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:

MMs00370315
ASINEX-ZINC04774958