MMsINC Database Search


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MMsINC code: MMs03423040

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(CC(=O)c1cc(n(C(C)C)c1C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H20N2O4/c1-11(2)18-12(3)9-16(13(18)4)17(20)10-23-15-7-5-14(6-8-15)19(21)22/h5-9,11H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8871 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.94317	SlogP: 3.95124	Reactive groups: 0

Topological Properties
Globularity: 0.0264589	Sterimol/B1: 2.19796	Sterimol/B2: 3.60379	Sterimol/B3: 3.61692
Sterimol/B4: 7.00348	Sterimol/L: 18.4058

Surface and Volume Properties
Accessible surface: 565.421	Positive charged surface: 300.321	Negative charged surface: 265.1	Volume: 304.875
Hydrophobic surface: 399.934	Hydrophilic surface: 165.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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.