MMsINC Database Search


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MMsINC code: MMs03225722

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CCCC1)=CC3)C

InChI:

InChI=1/C21H32O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h7,16-19H,4-6,8-13H2,1-3H3/t16-,17+,18-,19-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.257 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -5.89291	SlogP: 5.271	Reactive groups: 0

Topological Properties
Globularity: 0.150301	Sterimol/B1: 2.4091	Sterimol/B2: 2.67265	Sterimol/B3: 5.21249
Sterimol/B4: 6.38946	Sterimol/L: 15.4658

Surface and Volume Properties
Accessible surface: 541.249	Positive charged surface: 392.341	Negative charged surface: 148.908	Volume: 334.25
Hydrophobic surface: 465.934	Hydrophilic surface: 75.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.