MMsINC Database Search


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MMsINC code: MMs01579150

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COc1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C20H24N2O6/c1-13-9-17(14(2)21(13)11-16-5-4-8-27-16)19(23)12-28-20-7-6-15(26-3)10-18(20)22(24)25/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.459 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -4.03415	SlogP: 3.72884	Reactive groups: 0

Topological Properties
Globularity: 0.0314167	Sterimol/B1: 2.09859	Sterimol/B2: 2.16775	Sterimol/B3: 5.20145
Sterimol/B4: 8.0074	Sterimol/L: 20.0957

Surface and Volume Properties
Accessible surface: 658.162	Positive charged surface: 436.37	Negative charged surface: 221.792	Volume: 364.25
Hydrophobic surface: 536.547	Hydrophilic surface: 121.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.