MMsINC Database Search


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MMsINC code: MMs03377619

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C([O-])CCc1ccccc1-c1ccccc1N=C=O

InChI:

InChI=1/C16H13NO3/c18-11-17-15-8-4-3-7-14(15)13-6-2-1-5-12(13)9-10-16(19)20/h1-8H,9-10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0183 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -3.91481	SlogP: 2.00337	Reactive groups: 1

Topological Properties
Globularity: 0.309061	Sterimol/B1: 3.18544	Sterimol/B2: 3.26414	Sterimol/B3: 5.6975
Sterimol/B4: 8.292	Sterimol/L: 11.872

Surface and Volume Properties
Accessible surface: 477.389	Positive charged surface: 245.033	Negative charged surface: 232.08	Volume: 255
Hydrophobic surface: 307.969	Hydrophilic surface: 169.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03377618
PUBCHEM-ZINC05764164