MMsINC Database Search


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MMsINC code: MMs02446647

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C16H13NO4/c1-11-2-6-13(7-3-11)15(16(18)19)10-12-4-8-14(9-5-12)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)=73.7424 kcal/mol

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

Topological Properties
Globularity: 0.212931	Sterimol/B1: 2.19425	Sterimol/B2: 3.47982	Sterimol/B3: 3.92122
Sterimol/B4: 9.1329	Sterimol/L: 12.3469

Surface and Volume Properties
Accessible surface: 498.641	Positive charged surface: 236.567	Negative charged surface: 262.074	Volume: 261.375
Hydrophobic surface: 331.785	Hydrophilic surface: 166.856

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:

MMs02446646
NCID-ZINC05181814