MMsINC Database Search


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MMsINC code: MMs01579247

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C18H22N2O5/c1-5-8-19-12(2)9-15(13(19)3)17(21)11-25-18-7-6-14(24-4)10-16(18)20(22)23/h6-7,9-10H,5,8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4921 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.86811	SlogP: 3.95984	Reactive groups: 0

Topological Properties
Globularity: 0.0188525	Sterimol/B1: 2.48915	Sterimol/B2: 3.74855	Sterimol/B3: 5.02151
Sterimol/B4: 5.69796	Sterimol/L: 19.1252

Surface and Volume Properties
Accessible surface: 611.889	Positive charged surface: 382.512	Negative charged surface: 229.377	Volume: 333.25
Hydrophobic surface: 470.115	Hydrophilic surface: 141.774

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.