MMsINC Database Search


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MMsINC code: MMs02863024

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(C(CCCC(C)C)C)CO

InChI:

InChI=1/C10H22O2/c1-8(2)5-4-6-9(3)10(12)7-11/h8-12H,4-7H2,1-3H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6695 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -2.49231	SlogP: 1.802	Reactive groups: 0

Topological Properties
Globularity: 0.0680471	Sterimol/B1: 2.51355	Sterimol/B2: 3.02189	Sterimol/B3: 3.30767
Sterimol/B4: 4.28815	Sterimol/L: 14.4086

Surface and Volume Properties
Accessible surface: 419.316	Positive charged surface: 317.743	Negative charged surface: 101.573	Volume: 201
Hydrophobic surface: 272.571	Hydrophilic surface: 146.745

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.