MMsINC Database Search


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MMsINC code: MMs01754406

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)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)=72.2349 kcal/mol

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

Topological Properties
Globularity: 0.0607105	Sterimol/B1: 2.47006	Sterimol/B2: 2.96696	Sterimol/B3: 4.37732
Sterimol/B4: 4.83167	Sterimol/L: 16.7977

Surface and Volume Properties
Accessible surface: 494.493	Positive charged surface: 209.189	Negative charged surface: 285.303	Volume: 238.375
Hydrophobic surface: 313.662	Hydrophilic surface: 180.831

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:

MMs01754405
IBS-ZINC00552125