MMsINC Database Search


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MMsINC code: MMs01232238

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1c(cccc1C)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O4/c1-3-13-6-4-5-12(2)17(13)18-16(20)11-23-15-9-7-14(8-10-15)19(21)22/h4-10H,3,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.84 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.05808	SlogP: 3.48309	Reactive groups: 0

Topological Properties
Globularity: 0.0642336	Sterimol/B1: 2.49178	Sterimol/B2: 3.374	Sterimol/B3: 4.19249
Sterimol/B4: 7.85949	Sterimol/L: 17.8594

Surface and Volume Properties
Accessible surface: 559.57	Positive charged surface: 294.078	Negative charged surface: 265.493	Volume: 295.625
Hydrophobic surface: 419.19	Hydrophilic surface: 140.38

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.