MMsINC Database Search


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MMsINC code: MMs03316755

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C(=O)C1CCCN(C1)C(=O)Cc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C16H20N2O5/c1-2-23-16(20)13-4-3-9-17(11-13)15(19)10-12-5-7-14(8-6-12)18(21)22/h5-8,13H,2-4,9-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8926 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.32096	SlogP: 1.93897	Reactive groups: 0

Topological Properties
Globularity: 0.0658173	Sterimol/B1: 1.969	Sterimol/B2: 3.65653	Sterimol/B3: 3.73316
Sterimol/B4: 8.97946	Sterimol/L: 16.6371

Surface and Volume Properties
Accessible surface: 583.608	Positive charged surface: 360.475	Negative charged surface: 223.133	Volume: 299.25
Hydrophobic surface: 419.239	Hydrophilic surface: 164.369

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.