MMsINC Database Search


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MMsINC code: MMs02365799

Type: Neutral
Formula: C₁₂H₂₆O₂

SMILES:

OC(C(C)(C)C)(CC(O)C(C)(C)C)C

InChI:

InChI=1/C12H26O2/c1-10(2,3)9(13)8-12(7,14)11(4,5)6/h9,13-14H,8H2,1-7H3/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1851 kcal/mol

Physical Properties
Molecular Weight: 202.338 g/mol	logS: -1.57948	SlogP: 2.5806	Reactive groups: 0

Topological Properties
Globularity: 0.221769	Sterimol/B1: 2.18421	Sterimol/B2: 3.503	Sterimol/B3: 3.8964
Sterimol/B4: 5.31177	Sterimol/L: 12.2263

Surface and Volume Properties
Accessible surface: 419.149	Positive charged surface: 279.041	Negative charged surface: 140.108	Volume: 231.375
Hydrophobic surface: 254.219	Hydrophilic surface: 164.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.