MMsINC Database Search


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MMsINC code: MMs02294320

Type: Neutral
Formula: C₁₂H₂₆O₂

SMILES:

OC(C(CC)CC)CC(O)CC(C)C

InChI:

InChI=1/C12H26O2/c1-5-10(6-2)12(14)8-11(13)7-9(3)4/h9-14H,5-8H2,1-4H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9574 kcal/mol

Physical Properties
Molecular Weight: 202.338 g/mol	logS: -2.70784	SlogP: 2.5806	Reactive groups: 0

Topological Properties
Globularity: 0.113363	Sterimol/B1: 2.44639	Sterimol/B2: 2.65942	Sterimol/B3: 4.50418
Sterimol/B4: 6.33239	Sterimol/L: 13.4893

Surface and Volume Properties
Accessible surface: 460.393	Positive charged surface: 330.449	Negative charged surface: 129.944	Volume: 235.25
Hydrophobic surface: 308.02	Hydrophilic surface: 152.373

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.