MMsINC Database Search


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MMsINC code: MMs01467354

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

o1cccc1C(=O)Nc1ccccc1C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C23H24N2O5/c1-4-11-25-15(2)13-18(16(25)3)20(26)14-30-23(28)17-8-5-6-9-19(17)24-22(27)21-10-7-12-29-21/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0468 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.08041	SlogP: 4.66634	Reactive groups: 0

Topological Properties
Globularity: 0.0204828	Sterimol/B1: 2.51021	Sterimol/B2: 4.33589	Sterimol/B3: 6.09813
Sterimol/B4: 6.95219	Sterimol/L: 19.7602

Surface and Volume Properties
Accessible surface: 721.378	Positive charged surface: 426.905	Negative charged surface: 294.474	Volume: 393.25
Hydrophobic surface: 590.674	Hydrophilic surface: 130.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.