MMsINC Database Search


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MMsINC code: MMs03226353

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O=C1CCC2(C(C1(C)C)C(=O)CC1C2CCC2(C1CCC2)C)C

InChI:

InChI=1/C21H32O2/c1-19(2)17(23)8-11-21(4)15-7-10-20(3)9-5-6-14(20)13(15)12-16(22)18(19)21/h13-15,18H,5-12H2,1-4H3/t13-,14-,15-,18-,20+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.808 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -5.78469	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.178048	Sterimol/B1: 2.94404	Sterimol/B2: 3.43468	Sterimol/B3: 5.21881
Sterimol/B4: 5.27487	Sterimol/L: 13.3025

Surface and Volume Properties
Accessible surface: 500.245	Positive charged surface: 337.578	Negative charged surface: 162.667	Volume: 326.625
Hydrophobic surface: 386.728	Hydrophilic surface: 113.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.