MMsINC Database Search


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MMsINC code: MMs02361388

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

O=C([O-])\C(=C\c1ccc([N+](=O)[O-])cc1)\c1cc(ccc1)C

InChI:

InChI=1/C16H13NO4/c1-11-3-2-4-13(9-11)15(16(18)19)10-12-5-7-14(8-6-12)17(20)21/h2-10H,1H3,(H,18,19)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8528 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -5.16219	SlogP: 2.19372	Reactive groups: 0

Topological Properties
Globularity: 0.0352925	Sterimol/B1: 2.34245	Sterimol/B2: 2.44502	Sterimol/B3: 4.88657
Sterimol/B4: 5.97252	Sterimol/L: 16.1525

Surface and Volume Properties
Accessible surface: 509.549	Positive charged surface: 228.576	Negative charged surface: 280.972	Volume: 263.375
Hydrophobic surface: 356.978	Hydrophilic surface: 152.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02361387
NCID-ZINC01748110