MMsINC Database Search


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MMsINC code: MMs02426494

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

OC(C)(C)C1CC2C(C1)C(=CCCC2C)C

InChI:

InChI=1/C15H26O/c1-10-6-5-7-11(2)14-9-12(8-13(10)14)15(3,4)16/h6,11-14,16H,5,7-9H2,1-4H3/t11-,12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.142 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -3.85693	SlogP: 3.7759	Reactive groups: 0

Topological Properties
Globularity: 0.210378	Sterimol/B1: 2.51233	Sterimol/B2: 2.61666	Sterimol/B3: 4.70751
Sterimol/B4: 6.39876	Sterimol/L: 12.0641

Surface and Volume Properties
Accessible surface: 437.779	Positive charged surface: 312.88	Negative charged surface: 124.899	Volume: 247.375
Hydrophobic surface: 347.412	Hydrophilic surface: 90.367

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