MMsINC Database Search


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MMsINC code: MMs02294304

Type: Neutral
Formula: C₁₂H₂₆O

SMILES:

OC(CCC(CCCC)CC)CC

InChI:

InChI=1/C12H26O/c1-4-7-8-11(5-2)9-10-12(13)6-3/h11-13H,4-10H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9985 kcal/mol

Physical Properties
Molecular Weight: 186.339 g/mol	logS: -4.0525	SlogP: 3.7539	Reactive groups: 0

Topological Properties
Globularity: 0.0642197	Sterimol/B1: 2.39635	Sterimol/B2: 2.60492	Sterimol/B3: 3.29237
Sterimol/B4: 7.60566	Sterimol/L: 14.1454

Surface and Volume Properties
Accessible surface: 470.628	Positive charged surface: 362.083	Negative charged surface: 108.546	Volume: 230.875
Hydrophobic surface: 366.127	Hydrophilic surface: 104.501

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.