MMsINC Database Search


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MMsINC code: MMs02261559

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O=C([O-])c1cc(ccc1[N+](=O)[O-])CCc1ccccc1

InChI:

InChI=1/C15H13NO4/c17-15(18)13-10-12(8-9-14(13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4148 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -4.89626	SlogP: 1.74344	Reactive groups: 0

Topological Properties
Globularity: 0.0284192	Sterimol/B1: 2.73716	Sterimol/B2: 3.0729	Sterimol/B3: 4.21342
Sterimol/B4: 4.82194	Sterimol/L: 15.7515

Surface and Volume Properties
Accessible surface: 492.055	Positive charged surface: 213.243	Negative charged surface: 278.811	Volume: 248.75
Hydrophobic surface: 335.851	Hydrophilic surface: 156.204

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:

MMs02261558
NCID-ZINC01610715