MMsINC Database Search


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MMsINC code: MMs03378985

Type: Neutral
Formula: C₁₆H₂₈O

SMILES:

OC1CC(CCC1)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C16H28O/c1-15(2)12-7-8-16(15,3)14(10-12)11-5-4-6-13(17)9-11/h11-14,17H,4-10H2,1-3H3/t11-,12-,13+,14+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.654 kcal/mol

Physical Properties
Molecular Weight: 236.399 g/mol	logS: -5.80726	SlogP: 3.9999	Reactive groups: 0

Topological Properties
Globularity: 0.222137	Sterimol/B1: 2.41253	Sterimol/B2: 3.75924	Sterimol/B3: 4.40514
Sterimol/B4: 5.92268	Sterimol/L: 12.0808

Surface and Volume Properties
Accessible surface: 440.398	Positive charged surface: 332.068	Negative charged surface: 108.33	Volume: 261.25
Hydrophobic surface: 347.942	Hydrophilic surface: 92.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.