MMsINC Database Search


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MMsINC code: MMs02196599

Type: Neutral
Formula: C₁₁H₂₄O₂

SMILES:

OCC(CC(C)C)(CC(C)C)CO

InChI:

InChI=1/C11H24O2/c1-9(2)5-11(7-12,8-13)6-10(3)4/h9-10,12-13H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0019 kcal/mol

Physical Properties
Molecular Weight: 188.311 g/mol	logS: -2.88209	SlogP: 2.0496	Reactive groups: 0

Topological Properties
Globularity: 0.160409	Sterimol/B1: 2.75364	Sterimol/B2: 3.34891	Sterimol/B3: 3.52562
Sterimol/B4: 5.657	Sterimol/L: 11.9419

Surface and Volume Properties
Accessible surface: 405.446	Positive charged surface: 316.86	Negative charged surface: 88.5861	Volume: 214.625
Hydrophobic surface: 266.637	Hydrophilic surface: 138.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.