MMsINC Database Search


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MMsINC code: MMs01695809

Type: Neutral
Formula: C₁₉H₂₆N₂O₅

SMILES:

O(CC)c1ccc(cc1)C(=O)CCC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C19H26N2O5/c1-3-25-16-7-5-15(6-8-16)17(22)9-10-18(23)20-11-13-21(14-12-20)19(24)26-4-2/h5-8H,3-4,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7266 kcal/mol

Physical Properties
Molecular Weight: 362.426 g/mol	logS: -2.51725	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0132542	Sterimol/B1: 2.63541	Sterimol/B2: 3.39698	Sterimol/B3: 4.12698
Sterimol/B4: 5.05772	Sterimol/L: 23.1037

Surface and Volume Properties
Accessible surface: 677.182	Positive charged surface: 495.561	Negative charged surface: 181.621	Volume: 353.125
Hydrophobic surface: 527.106	Hydrophilic surface: 150.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.