MMsINC Database Search


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MMsINC code: MMs02210378

Type: Ionized
Formula: C₁₈H₁₂NO₃-

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H13NO3/c20-17-10-9-12-5-1-2-6-13(12)15(17)11-19-16-8-4-3-7-14(16)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)=64.812 kcal/mol

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

Topological Properties
Globularity: 0.102399	Sterimol/B1: 3.15343	Sterimol/B2: 3.83406	Sterimol/B3: 5.27359
Sterimol/B4: 6.98408	Sterimol/L: 14.8354

Surface and Volume Properties
Accessible surface: 510.332	Positive charged surface: 242.077	Negative charged surface: 257.44	Volume: 273.375
Hydrophobic surface: 402.791	Hydrophilic surface: 107.541

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:

MMs02210377
NANOSIN-ZINC04738063