MMsINC Database Search


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MMsINC code: MMs01808197

Type: Neutral
Formula: C₁₉H₂₄N₂O₆

SMILES:

O1CCN(CC1)C(Oc1cc2c(n(C)c(C)c2C(OCCOC)=O)cc1)=O

InChI:

InChI=1/C19H24N2O6/c1-13-17(18(22)26-11-10-24-3)15-12-14(4-5-16(15)20(13)2)27-19(23)21-6-8-25-9-7-21/h4-5,12H,6-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9271 kcal/mol

Physical Properties
Molecular Weight: 376.409 g/mol	logS: -2.77942	SlogP: 2.48012	Reactive groups: 0

Topological Properties
Globularity: 0.0800027	Sterimol/B1: 3.18994	Sterimol/B2: 4.28445	Sterimol/B3: 4.74189
Sterimol/B4: 8.29676	Sterimol/L: 17.2626

Surface and Volume Properties
Accessible surface: 682.952	Positive charged surface: 529.949	Negative charged surface: 147.149	Volume: 353.375
Hydrophobic surface: 595.916	Hydrophilic surface: 87.036

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.