MMsINC Database Search


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MMsINC code: MMs03279350

Type: Neutral
Formula: C₁₄H₁₅NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)\C(=C\OCC)\C1OCC

InChI:

InChI=1/C14H15NO6/c1-3-19-8-11-13(16)10-7-9(15(17)18)5-6-12(10)21-14(11)20-4-2/h5-8,14H,3-4H2,1-2H3/b11-8-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6156 kcal/mol

Physical Properties
Molecular Weight: 293.275 g/mol	logS: -3.66005	SlogP: 2.4529	Reactive groups: 1

Topological Properties
Globularity: 0.0722795	Sterimol/B1: 3.17533	Sterimol/B2: 3.6036	Sterimol/B3: 4.05
Sterimol/B4: 6.6793	Sterimol/L: 16.172

Surface and Volume Properties
Accessible surface: 525.48	Positive charged surface: 299.937	Negative charged surface: 225.543	Volume: 262.375
Hydrophobic surface: 344.234	Hydrophilic surface: 181.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.