MMsINC Database Search


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MMsINC code: MMs02815860

Type: Neutral
Formula: C₂₃H₃₆O₄

SMILES:

OC=1CC(CC(=O)C=1C(CCCCCC)C1C(=O)CC(CC1=O)(C)C)(C)C

InChI:

InChI=1/C23H36O4/c1-6-7-8-9-10-15(20-16(24)11-22(2,3)12-17(20)25)21-18(26)13-23(4,5)14-19(21)27/h15,20,26H,6-14H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3363 kcal/mol

Physical Properties
Molecular Weight: 376.537 g/mol	logS: -5.79358	SlogP: 5.3486	Reactive groups: 1

Topological Properties
Globularity: 0.102266	Sterimol/B1: 2.54429	Sterimol/B2: 3.9921	Sterimol/B3: 4.45098
Sterimol/B4: 10.0827	Sterimol/L: 16.9809

Surface and Volume Properties
Accessible surface: 652.041	Positive charged surface: 470.618	Negative charged surface: 181.423	Volume: 391.875
Hydrophobic surface: 477.088	Hydrophilic surface: 174.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.