MMsINC Database Search


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MMsINC code: MMs01497000

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C19H22N2O5/c1-13-10-18(14(2)20(13)11-17-4-3-9-25-17)19(22)12-26-16-7-5-15(6-8-16)21(23)24/h5-8,10,17H,3-4,9,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9783 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.98377	SlogP: 3.72024	Reactive groups: 0

Topological Properties
Globularity: 0.0392129	Sterimol/B1: 2.24171	Sterimol/B2: 3.53199	Sterimol/B3: 4.38651
Sterimol/B4: 7.28089	Sterimol/L: 19.9915

Surface and Volume Properties
Accessible surface: 628.794	Positive charged surface: 376.385	Negative charged surface: 252.409	Volume: 339.25
Hydrophobic surface: 499.878	Hydrophilic surface: 128.916

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.