MMsINC Database Search


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MMsINC code: MMs00481752

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

OC1C2C(CCCC2(C)C)(C)C(CCC(=O)C)C(C1)=C

InChI:

InChI=1/C18H30O2/c1-12-11-15(20)16-17(3,4)9-6-10-18(16,5)14(12)8-7-13(2)19/h14-16,20H,1,6-11H2,2-5H3/t14-,15-,16+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.579 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -4.32495	SlogP: 4.1252	Reactive groups: 1

Topological Properties
Globularity: 0.217128	Sterimol/B1: 3.23386	Sterimol/B2: 3.62137	Sterimol/B3: 4.91726
Sterimol/B4: 5.8203	Sterimol/L: 13.657

Surface and Volume Properties
Accessible surface: 503.51	Positive charged surface: 357.302	Negative charged surface: 146.207	Volume: 301
Hydrophobic surface: 374.268	Hydrophilic surface: 129.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.