MMsINC Database Search


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MMsINC code: MMs03399541

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OCC(CCCCCC)CCO

InChI:

InChI=1/C10H22O2/c1-2-3-4-5-6-10(9-12)7-8-11/h10-12H,2-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9564 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -2.36687	SlogP: 1.9477	Reactive groups: 0

Topological Properties
Globularity: 0.0534003	Sterimol/B1: 2.61277	Sterimol/B2: 3.16457	Sterimol/B3: 4.26532
Sterimol/B4: 4.98286	Sterimol/L: 14.2666

Surface and Volume Properties
Accessible surface: 436.84	Positive charged surface: 357.76	Negative charged surface: 79.0798	Volume: 202.5
Hydrophobic surface: 313.142	Hydrophilic surface: 123.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.