MMsINC Database Search


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MMsINC code: MMs02311553

Type: Neutral
Formula: C₁₂H₂₆O

SMILES:

OCC(CCCCC)CCCCC

InChI:

InChI=1/C12H26O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h12-13H,3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2258 kcal/mol

Physical Properties
Molecular Weight: 186.339 g/mol	logS: -4.24051	SlogP: 3.7555	Reactive groups: 0

Topological Properties
Globularity: 0.0475593	Sterimol/B1: 2.78152	Sterimol/B2: 2.78742	Sterimol/B3: 3.0447
Sterimol/B4: 7.48392	Sterimol/L: 15.51

Surface and Volume Properties
Accessible surface: 489.679	Positive charged surface: 397.7	Negative charged surface: 91.9787	Volume: 229.5
Hydrophobic surface: 394.671	Hydrophilic surface: 95.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.