MMsINC Database Search


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MMsINC code: MMs03464236

Type: Neutral
Formula: C₂₂H₃₆O

SMILES:

OC1CCC2(C(CCC3=C2CCC2(CCCC23C)C)C1(C)C)C

InChI:

InChI=1/C22H36O/c1-19(2)17-8-7-16-15(21(17,4)14-10-18(19)23)9-13-20(3)11-6-12-22(16,20)5/h17-18,23H,6-14H2,1-5H3/t17-,18-,20-,21+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.416 kcal/mol

Physical Properties
Molecular Weight: 316.529 g/mol	logS: -6.63568	SlogP: 5.8705	Reactive groups: 0

Topological Properties
Globularity: 0.15745	Sterimol/B1: 2.38899	Sterimol/B2: 3.02945	Sterimol/B3: 4.57148
Sterimol/B4: 6.22506	Sterimol/L: 13.8801

Surface and Volume Properties
Accessible surface: 517.101	Positive charged surface: 385.177	Negative charged surface: 131.924	Volume: 345.125
Hydrophobic surface: 404.205	Hydrophilic surface: 112.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.