MMsINC Database Search


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MMsINC code: MMs02793682

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1c(cccc1C)CC)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C18H20N2O4/c1-4-14-7-5-6-12(2)18(14)19-17(21)11-24-16-9-8-15(20(22)23)10-13(16)3/h5-10H,4,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.38 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.21855	SlogP: 3.79151	Reactive groups: 0

Topological Properties
Globularity: 0.102846	Sterimol/B1: 2.51784	Sterimol/B2: 3.62742	Sterimol/B3: 4.88619
Sterimol/B4: 7.62885	Sterimol/L: 17.8274

Surface and Volume Properties
Accessible surface: 581.928	Positive charged surface: 318.33	Negative charged surface: 263.598	Volume: 314.875
Hydrophobic surface: 447.893	Hydrophilic surface: 134.035

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.