MMsINC Database Search


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MMsINC code: MMs02445197

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

O=C([O-])c1cc(ccc1[N+](=O)[O-])\C=C/c1ccccc1

InChI:

InChI=1/C15H11NO4/c17-15(18)13-10-12(8-9-14(13)16(19)20)7-6-11-4-2-1-3-5-11/h1-10H,(H,17,18)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7711 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -5.27914	SlogP: 2.1287	Reactive groups: 0

Topological Properties
Globularity: 0.109441	Sterimol/B1: 3.02231	Sterimol/B2: 3.28695	Sterimol/B3: 3.86953
Sterimol/B4: 6.00107	Sterimol/L: 13.5178

Surface and Volume Properties
Accessible surface: 473.985	Positive charged surface: 203.577	Negative charged surface: 270.408	Volume: 243.5
Hydrophobic surface: 316.661	Hydrophilic surface: 157.324

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:

MMs02445196
NCID-ZINC05160214