MMsINC Database Search


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MMsINC code: MMs02544233

Type: Ionized
Formula: C₁₅H₁₂NO₅-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13NO5/c1-10-7-13(5-6-14(10)16(19)20)21-9-11-3-2-4-12(8-11)15(17)18/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)=77.638 kcal/mol

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

Topological Properties
Globularity: 0.0406375	Sterimol/B1: 2.44987	Sterimol/B2: 2.62456	Sterimol/B3: 3.70948
Sterimol/B4: 5.87102	Sterimol/L: 16.7022

Surface and Volume Properties
Accessible surface: 510.218	Positive charged surface: 230.693	Negative charged surface: 279.526	Volume: 257.75
Hydrophobic surface: 338.191	Hydrophilic surface: 172.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02544232
OAKWOOD-ZINC02521414