MMsINC Database Search


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MMsINC code: MMs00021884

Type: Neutral
Formula: C₁₂H₂₆O

SMILES:

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

InChI:

InChI=1/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3893 kcal/mol

Physical Properties
Molecular Weight: 186.339 g/mol	logS: -4.0525	SlogP: 3.4657	Reactive groups: 0

Topological Properties
Globularity: 0.0878046	Sterimol/B1: 2.487	Sterimol/B2: 3.17411	Sterimol/B3: 3.83976
Sterimol/B4: 4.27453	Sterimol/L: 14.7098

Surface and Volume Properties
Accessible surface: 453.403	Positive charged surface: 334.823	Negative charged surface: 118.58	Volume: 226.875
Hydrophobic surface: 322.407	Hydrophilic surface: 130.996

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