MMsINC Database Search


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MMsINC code: MMs02318287

Type: Ionized
Formula: C₁₅H₁₂NO₅-

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)[O-]

InChI:

InChI=1/C15H13NO5/c1-10-7-8-12(15(17)18)13(16(19)20)14(10)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4533 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -4.38371	SlogP: 2.11212	Reactive groups: 0

Topological Properties
Globularity: 0.0326656	Sterimol/B1: 2.31506	Sterimol/B2: 3.13799	Sterimol/B3: 3.25047
Sterimol/B4: 7.67244	Sterimol/L: 14.9124

Surface and Volume Properties
Accessible surface: 483.813	Positive charged surface: 214.111	Negative charged surface: 269.702	Volume: 256.5
Hydrophobic surface: 334.144	Hydrophilic surface: 149.669

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:

MMs02318286
NCID-ZINC01685043