MMsINC Database Search


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MMsINC code: MMs03832234

Type: Neutral
Formula: C₁₆H₂₈O₂

SMILES:

O1CC2(CO)C(C(C(=CC2C)C)C1CCCC)C

InChI:

InChI=1/C16H28O2/c1-5-6-7-14-15-11(2)8-12(3)16(9-17,10-18-14)13(15)4/h8,12-15,17H,5-7,9-10H2,1-4H3/t12-,13+,14+,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.146 kcal/mol

Physical Properties
Molecular Weight: 252.398 g/mol	logS: -3.04546	SlogP: 3.4024	Reactive groups: 0

Topological Properties
Globularity: 0.151547	Sterimol/B1: 3.31392	Sterimol/B2: 4.65564	Sterimol/B3: 4.96282
Sterimol/B4: 5.77288	Sterimol/L: 13.8243

Surface and Volume Properties
Accessible surface: 484.906	Positive charged surface: 373.32	Negative charged surface: 111.586	Volume: 272.25
Hydrophobic surface: 371.159	Hydrophilic surface: 113.747

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.