MMsINC Database Search


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MMsINC code: MMs03373419

Type: Neutral
Formula: C₁₁H₂₄O

SMILES:

OC(CCCC(CC(C)C)C)C

InChI:

InChI=1/C11H24O/c1-9(2)8-10(3)6-5-7-11(4)12/h9-12H,5-8H2,1-4H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5537 kcal/mol

Physical Properties
Molecular Weight: 172.312 g/mol	logS: -3.85073	SlogP: 3.2197	Reactive groups: 0

Topological Properties
Globularity: 0.0844591	Sterimol/B1: 2.05029	Sterimol/B2: 2.56927	Sterimol/B3: 4.29483
Sterimol/B4: 4.64955	Sterimol/L: 14.7318

Surface and Volume Properties
Accessible surface: 442.162	Positive charged surface: 333.477	Negative charged surface: 108.685	Volume: 212.625
Hydrophobic surface: 317.363	Hydrophilic surface: 124.799

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.