MMsINC Database Search


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MMsINC code: MMs02391685

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

OC(C1(CC=CCC1C)CO)C1CC=CCC1C

InChI:

InChI=1/C16H26O2/c1-12-7-3-4-9-14(12)15(18)16(11-17)10-6-5-8-13(16)2/h3-6,12-15,17-18H,7-11H2,1-2H3/t12-,13-,14+,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.29 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -2.11056	SlogP: 2.9144	Reactive groups: 0

Topological Properties
Globularity: 0.249713	Sterimol/B1: 2.8229	Sterimol/B2: 3.24331	Sterimol/B3: 5.04063
Sterimol/B4: 5.53279	Sterimol/L: 12.1834

Surface and Volume Properties
Accessible surface: 453.652	Positive charged surface: 326.802	Negative charged surface: 126.851	Volume: 264.875
Hydrophobic surface: 315.154	Hydrophilic surface: 138.498

Pharmacophoric Properties
Hydrogen bond donors: 2	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.