MMsINC Database Search


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MMsINC code: MMs01661709

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C(=O)CCC1CCCC1)CC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H20N2O5/c19-15(17-13-6-8-14(9-7-13)18(21)22)11-23-16(20)10-5-12-3-1-2-4-12/h6-9,12H,1-5,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6554 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -5.46856	SlogP: 3.0469	Reactive groups: 1

Topological Properties
Globularity: 0.0242662	Sterimol/B1: 2.60946	Sterimol/B2: 3.70692	Sterimol/B3: 4.0642
Sterimol/B4: 4.36078	Sterimol/L: 20.8431

Surface and Volume Properties
Accessible surface: 596.19	Positive charged surface: 369.291	Negative charged surface: 226.898	Volume: 298
Hydrophobic surface: 426.968	Hydrophilic surface: 169.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.