MMsINC Database Search


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MMsINC code: MMs02544237

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO5/c16-14(17)11-3-1-2-10(8-11)9-20-13-6-4-12(5-7-13)15(18)19/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0744 kcal/mol

Physical Properties
Molecular Weight: 272.236 g/mol	logS: -4.22324	SlogP: 1.8037	Reactive groups: 0

Topological Properties
Globularity: 0.0329748	Sterimol/B1: 2.37843	Sterimol/B2: 2.49702	Sterimol/B3: 3.50956
Sterimol/B4: 6.08399	Sterimol/L: 16.7686

Surface and Volume Properties
Accessible surface: 488.592	Positive charged surface: 206.47	Negative charged surface: 282.122	Volume: 239.125
Hydrophobic surface: 307.694	Hydrophilic surface: 180.898

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:

MMs02544236
OAKWOOD-ZINC02521417