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MMsINC code: MMs01671964

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(CC)c1ccccc1CCC(OCC(=O)Nc1ccccc1-c1ccccc1)=O

InChI:

InChI=1/C25H25NO4/c1-2-29-23-15-9-6-12-20(23)16-17-25(28)30-18-24(27)26-22-14-8-7-13-21(22)19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.256 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -6.5104	SlogP: 4.86677	Reactive groups: 1

Topological Properties
Globularity: 0.0621993	Sterimol/B1: 2.35822	Sterimol/B2: 3.12631	Sterimol/B3: 6.6033
Sterimol/B4: 7.83418	Sterimol/L: 19.7963

Surface and Volume Properties
Accessible surface: 746.186	Positive charged surface: 451.868	Negative charged surface: 289.75	Volume: 401.625
Hydrophobic surface: 646.337	Hydrophilic surface: 99.849

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.