MMsINC Database Search


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MMsINC code: MMs03411182

Type: Neutral
Formula: C₁₂H₂₆O₂

SMILES:

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

InChI:

InChI=1/C12H26O2/c1-5-7-11(6-2)8-12(14)9(3)10(4)13/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3357 kcal/mol

Physical Properties
Molecular Weight: 202.338 g/mol	logS: -3.02129	SlogP: 2.5806	Reactive groups: 0

Topological Properties
Globularity: 0.117473	Sterimol/B1: 2.70966	Sterimol/B2: 3.11	Sterimol/B3: 4.10191
Sterimol/B4: 5.05296	Sterimol/L: 14.342

Surface and Volume Properties
Accessible surface: 449.692	Positive charged surface: 329.26	Negative charged surface: 120.432	Volume: 234.625
Hydrophobic surface: 312.283	Hydrophilic surface: 137.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.