MMsINC Database Search


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MMsINC code: MMs00021143

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

OC(CCC=C(C)C)(C)C1CCC(=CC1)C

InChI:

InChI=1/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0365 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -2.92328	SlogP: 4.2302	Reactive groups: 0

Topological Properties
Globularity: 0.0651202	Sterimol/B1: 2.53382	Sterimol/B2: 2.88848	Sterimol/B3: 4.32097
Sterimol/B4: 5.35386	Sterimol/L: 15.7091

Surface and Volume Properties
Accessible surface: 489.997	Positive charged surface: 341.99	Negative charged surface: 148.007	Volume: 258.625
Hydrophobic surface: 413.594	Hydrophilic surface: 76.403

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

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.