MMsINC Database Search


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MMsINC code: MMs03248125

Type: Neutral
Formula: C₁₂H₂₄O₂

SMILES:

O(C)C1(CCC(OC)(CC1)C)C(C)C

InChI:

InChI=1/C12H24O2/c1-10(2)12(14-5)8-6-11(3,13-4)7-9-12/h10H,6-9H2,1-5H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.267 kcal/mol

Physical Properties
Molecular Weight: 200.322 g/mol	logS: -1.8897	SlogP: 3.0067	Reactive groups: 0

Topological Properties
Globularity: 0.192459	Sterimol/B1: 2.36801	Sterimol/B2: 3.2258	Sterimol/B3: 4.27841
Sterimol/B4: 4.84018	Sterimol/L: 12.1548

Surface and Volume Properties
Accessible surface: 404.302	Positive charged surface: 323.267	Negative charged surface: 81.035	Volume: 221.125
Hydrophobic surface: 341.836	Hydrophilic surface: 62.466

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

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.