MMsINC Database Search


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MMsINC code: MMs01242465

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O1c2c(OCC1(O)c1cc([N+](=O)[O-])ccc1)cccc2

InChI:

InChI=1/C14H11NO5/c16-14(10-4-3-5-11(8-10)15(17)18)9-19-12-6-1-2-7-13(12)20-14/h1-8,16H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9986 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.04603	SlogP: 2.5228	Reactive groups: 0

Topological Properties
Globularity: 0.0634264	Sterimol/B1: 3.05851	Sterimol/B2: 3.4276	Sterimol/B3: 3.87387
Sterimol/B4: 4.44896	Sterimol/L: 15.3475

Surface and Volume Properties
Accessible surface: 464.676	Positive charged surface: 224.2	Negative charged surface: 240.476	Volume: 235.375
Hydrophobic surface: 339.228	Hydrophilic surface: 125.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.