MMsINC Database Search


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MMsINC code: MMs03503681

Type: Neutral
Formula: C₁₆H₂₈O

SMILES:

OC1(CCC=CC1)C1(CC(C)(C)C(CC1)C)C

InChI:

InChI=1/C16H28O/c1-13-8-11-15(4,12-14(13,2)3)16(17)9-6-5-7-10-16/h5-6,13,17H,7-12H2,1-4H3/t13-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6113 kcal/mol

Physical Properties
Molecular Weight: 236.399 g/mol	logS: -3.93007	SlogP: 4.3101	Reactive groups: 0

Topological Properties
Globularity: 0.245998	Sterimol/B1: 1.98202	Sterimol/B2: 3.24656	Sterimol/B3: 5.13842
Sterimol/B4: 5.64478	Sterimol/L: 12.3591

Surface and Volume Properties
Accessible surface: 443.77	Positive charged surface: 318.81	Negative charged surface: 124.96	Volume: 267.5
Hydrophobic surface: 333.973	Hydrophilic surface: 109.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.