MMsINC Database Search


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MMsINC code: MMs03861601

Type: Neutral
Formula: C₁₃H₁₁NO₆

SMILES:

o1c(ccc1C(OC)=O)-c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H11NO6/c1-18-8-3-4-9(10(7-8)14(16)17)11-5-6-12(20-11)13(15)19-2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4441 kcal/mol

Physical Properties
Molecular Weight: 277.232 g/mol	logS: -4.75397	SlogP: 2.65	Reactive groups: 0

Topological Properties
Globularity: 0.0519011	Sterimol/B1: 2.49906	Sterimol/B2: 4.09544	Sterimol/B3: 4.36552
Sterimol/B4: 4.7106	Sterimol/L: 15.9447

Surface and Volume Properties
Accessible surface: 489.908	Positive charged surface: 302.033	Negative charged surface: 187.875	Volume: 237.875
Hydrophobic surface: 364.017	Hydrophilic surface: 125.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.