MMsINC Database Search


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MMsINC code: MMs03127914

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=C1CC(C)C2(CC(CCC2=C1)C(C)=C)C

InChI:

InChI=1/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.147 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.66831	SlogP: 3.9042	Reactive groups: 1

Topological Properties
Globularity: 0.267456	Sterimol/B1: 2.26712	Sterimol/B2: 3.58099	Sterimol/B3: 3.67916
Sterimol/B4: 6.68076	Sterimol/L: 10.8612

Surface and Volume Properties
Accessible surface: 403.004	Positive charged surface: 259.035	Negative charged surface: 143.968	Volume: 232.25
Hydrophobic surface: 307.867	Hydrophilic surface: 95.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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.