MMsINC Database Search


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MMsINC code: MMs01754405

Type: Neutral
Formula: C₁₄H₁₁NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2559 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -3.96279	SlogP: 3.1384	Reactive groups: 0

Topological Properties
Globularity: 0.0554419	Sterimol/B1: 2.51911	Sterimol/B2: 2.81358	Sterimol/B3: 4.49312
Sterimol/B4: 4.78455	Sterimol/L: 17.3874

Surface and Volume Properties
Accessible surface: 486.613	Positive charged surface: 228.177	Negative charged surface: 258.435	Volume: 239.625
Hydrophobic surface: 303.083	Hydrophilic surface: 183.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01754406
IBS-ZINC00552125