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MMsINC code: MMs00791569

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1[N+](=O)[O-])C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20N2O4/c1-12(2)14-5-7-15(8-6-14)24-11-18(21)19-16-9-4-13(3)10-17(16)20(22)23/h4-10,12H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.247 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -6.2002	SlogP: 4.04412	Reactive groups: 0

Topological Properties
Globularity: 0.0211207	Sterimol/B1: 3.38863	Sterimol/B2: 3.46992	Sterimol/B3: 3.54553
Sterimol/B4: 6.1902	Sterimol/L: 19.291

Surface and Volume Properties
Accessible surface: 604.508	Positive charged surface: 343.249	Negative charged surface: 261.259	Volume: 312.625
Hydrophobic surface: 446.612	Hydrophilic surface: 157.896

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.