MMsINC Database Search


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MMsINC code: MMs03373105

Type: Neutral
Formula: C₁₂H₂₂O₄

SMILES:

O1CC(CO)C(C(O)CCCC(C)C)C1=O

InChI:

InChI=1/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5622 kcal/mol

Physical Properties
Molecular Weight: 230.304 g/mol	logS: -2.16514	SlogP: 0.9551	Reactive groups: 0

Topological Properties
Globularity: 0.093173	Sterimol/B1: 2.25883	Sterimol/B2: 3.21104	Sterimol/B3: 4.96902
Sterimol/B4: 5.68326	Sterimol/L: 13.9553

Surface and Volume Properties
Accessible surface: 464.758	Positive charged surface: 346.715	Negative charged surface: 118.043	Volume: 234.75
Hydrophobic surface: 288.531	Hydrophilic surface: 176.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.