MMsINC Database Search


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MMsINC code: MMs02370219

Type: Ionized
Formula: C₂₀H₁₆NO₃-

SMILES:

Oc1ccc2c(cccc2)c1\C=N\C(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H17NO3/c22-19-11-10-15-8-4-5-9-16(15)17(19)13-21-18(20(23)24)12-14-6-2-1-3-7-14/h1-11,13,18,22H,12H2,(H,23,24)/p-1/b21-13+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5824 kcal/mol

Physical Properties
Molecular Weight: 318.352 g/mol	logS: -5.08735	SlogP: 2.32547	Reactive groups: 0

Topological Properties
Globularity: 0.171797	Sterimol/B1: 2.75233	Sterimol/B2: 2.83277	Sterimol/B3: 5.97194
Sterimol/B4: 7.61918	Sterimol/L: 14.3777

Surface and Volume Properties
Accessible surface: 562.371	Positive charged surface: 286.219	Negative charged surface: 265.902	Volume: 309
Hydrophobic surface: 456.859	Hydrophilic surface: 105.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02370218
NCID-ZINC01767535