MMsINC Database Search


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MMsINC code: MMs03087859

Type: Neutral
Formula: C₁₅H₂₆O₂

SMILES:

O1CC2(CO)C(C(C(=CC2C)C)C1C(C)C)C

InChI:

InChI=1/C15H26O2/c1-9(2)14-13-10(3)6-11(4)15(7-16,8-17-14)12(13)5/h6,9,11-14,16H,7-8H2,1-5H3/t11-,12-,13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.592 kcal/mol

Physical Properties
Molecular Weight: 238.371 g/mol	logS: -2.21679	SlogP: 2.8682	Reactive groups: 0

Topological Properties
Globularity: 0.269283	Sterimol/B1: 3.43269	Sterimol/B2: 4.20184	Sterimol/B3: 4.83996
Sterimol/B4: 5.38995	Sterimol/L: 11.0239

Surface and Volume Properties
Accessible surface: 437.808	Positive charged surface: 324.6	Negative charged surface: 113.208	Volume: 250.25
Hydrophobic surface: 313.939	Hydrophilic surface: 123.869

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

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Ions/Tautomers related molecules: no related molecules available.