MMsINC Database Search


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MMsINC code: MMs03379812

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1ccccc1N=C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1309 kcal/mol

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

Topological Properties
Globularity: 0.0580686	Sterimol/B1: 2.49454	Sterimol/B2: 2.68721	Sterimol/B3: 3.98694
Sterimol/B4: 7.62545	Sterimol/L: 15.7041

Surface and Volume Properties
Accessible surface: 504.158	Positive charged surface: 265.729	Negative charged surface: 237.054	Volume: 255.75
Hydrophobic surface: 325.011	Hydrophilic surface: 179.147

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

search links for this molecule:

Parent related molecule:

MMs03379811
PUBCHEM-ZINC05766817