MMsINC Database Search


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MMsINC code: MMs02322834

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(C(CCC)CO)CCCC

InChI:

InChI=1/C10H22O2/c1-3-5-7-10(12)9(8-11)6-4-2/h9-12H,3-8H2,1-2H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8395 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -2.17886	SlogP: 1.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0667217	Sterimol/B1: 2.74349	Sterimol/B2: 3.05445	Sterimol/B3: 3.34832
Sterimol/B4: 5.08949	Sterimol/L: 14.727

Surface and Volume Properties
Accessible surface: 422.346	Positive charged surface: 337.182	Negative charged surface: 85.1639	Volume: 200.25
Hydrophobic surface: 306.231	Hydrophilic surface: 116.115

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.