MMsINC Database Search


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MMsINC code: MMs00534206

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(CCNC(=O)c1ccc(cc1)C(=O)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C23H27NO3/c1-17(25)18-7-9-21(10-8-18)23(26)24-15-16-27-22-13-11-20(12-14-22)19-5-3-2-4-6-19/h7-14,19H,2-6,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5438 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -6.63598	SlogP: 4.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0292155	Sterimol/B1: 2.1668	Sterimol/B2: 3.05657	Sterimol/B3: 4.13767
Sterimol/B4: 8.77447	Sterimol/L: 20.8836

Surface and Volume Properties
Accessible surface: 686.49	Positive charged surface: 450.397	Negative charged surface: 236.093	Volume: 374
Hydrophobic surface: 601.548	Hydrophilic surface: 84.942

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.