MMsINC Database Search


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MMsINC code: MMs02570487

Type: Neutral
Formula: C₂₃H₂₉NO₄

SMILES:

O(CC(OC(C)(C)C)=O)c1ccc(cc1)C(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C23H29NO4/c1-6-16-9-8-10-17(7-2)21(16)24-22(26)18-11-13-19(14-12-18)27-15-20(25)28-23(3,4)5/h8-14H,6-7,15H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.682 kcal/mol

Physical Properties
Molecular Weight: 383.488 g/mol	logS: -6.14643	SlogP: 4.78414	Reactive groups: 1

Topological Properties
Globularity: 0.0411557	Sterimol/B1: 2.31997	Sterimol/B2: 3.39429	Sterimol/B3: 4.74396
Sterimol/B4: 8.97479	Sterimol/L: 20.7457

Surface and Volume Properties
Accessible surface: 710.514	Positive charged surface: 446.692	Negative charged surface: 263.822	Volume: 393.25
Hydrophobic surface: 557.999	Hydrophilic surface: 152.515

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.