MMsINC Database Search


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MMsINC code: MMs03380587

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C([O-])CCc1cc(ccc1)-c1ccccc1N=C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5127 kcal/mol

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

Topological Properties
Globularity: 0.0852192	Sterimol/B1: 2.45873	Sterimol/B2: 2.70106	Sterimol/B3: 4.27109
Sterimol/B4: 7.17856	Sterimol/L: 14.721

Surface and Volume Properties
Accessible surface: 497.738	Positive charged surface: 254.882	Negative charged surface: 238.382	Volume: 255.5
Hydrophobic surface: 318.549	Hydrophilic surface: 179.189

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:

MMs03380586
PUBCHEM-ZINC05768056