MMsINC Database Search


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MMsINC code: MMs02492313

Type: Neutral
Formula: C₁₂H₂₆O₂

SMILES:

OC(C(C(O)CCC)CC)CCCC

InChI:

InChI=1/C12H26O2/c1-4-7-9-12(14)10(6-3)11(13)8-5-2/h10-14H,4-9H2,1-3H3/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.724 kcal/mol

Physical Properties
Molecular Weight: 202.338 g/mol	logS: -2.70784	SlogP: 2.7247	Reactive groups: 0

Topological Properties
Globularity: 0.102491	Sterimol/B1: 2.99468	Sterimol/B2: 3.24509	Sterimol/B3: 4.31215
Sterimol/B4: 6.17925	Sterimol/L: 14.5674

Surface and Volume Properties
Accessible surface: 470.179	Positive charged surface: 355.462	Negative charged surface: 114.717	Volume: 234
Hydrophobic surface: 342.784	Hydrophilic surface: 127.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.