MMsINC Database Search


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MMsINC code: MMs01744178

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.81 kcal/mol

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

Topological Properties
Globularity: 0.312111	Sterimol/B1: 2.84453	Sterimol/B2: 4.66637	Sterimol/B3: 5.05697
Sterimol/B4: 5.48817	Sterimol/L: 10.8525

Surface and Volume Properties
Accessible surface: 436.039	Positive charged surface: 325.277	Negative charged surface: 110.762	Volume: 250.875
Hydrophobic surface: 315.546	Hydrophilic surface: 120.493

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.