MMsINC Database Search


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MMsINC code: MMs02442354

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

OC(C)(C)C1CC2(CC1)C(CCC=C2C)C

InChI:

InChI=1/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9283 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -3.85693	SlogP: 3.92	Reactive groups: 0

Topological Properties
Globularity: 0.235263	Sterimol/B1: 2.35267	Sterimol/B2: 2.40192	Sterimol/B3: 5.36225
Sterimol/B4: 6.30958	Sterimol/L: 12.5108

Surface and Volume Properties
Accessible surface: 441.643	Positive charged surface: 320.431	Negative charged surface: 121.212	Volume: 250.25
Hydrophobic surface: 346.064	Hydrophilic surface: 95.579

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.