MMsINC Database Search


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MMsINC code: MMs01326721

Type: Neutral
Formula: C₁₂H₁₁NO₆

SMILES:

O1CCC(OC(=O)c2cccc([N+](=O)[O-])c2C)C1=O

InChI:

InChI=1/C12H11NO6/c1-7-8(3-2-4-9(7)13(16)17)11(14)19-10-5-6-18-12(10)15/h2-4,10H,5-6H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1959 kcal/mol

Physical Properties
Molecular Weight: 265.221 g/mol	logS: -3.47609	SlogP: 1.37552	Reactive groups: 0

Topological Properties
Globularity: 0.043364	Sterimol/B1: 1.969	Sterimol/B2: 3.03484	Sterimol/B3: 3.62867
Sterimol/B4: 6.83362	Sterimol/L: 14.6713

Surface and Volume Properties
Accessible surface: 452.261	Positive charged surface: 242.386	Negative charged surface: 209.875	Volume: 222.625
Hydrophobic surface: 294.371	Hydrophilic surface: 157.89

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