MMsINC Database Search


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MMsINC code: MMs03444413

Type: Neutral
Formula: C₁₂H₂₂O₄

SMILES:

O1CC(CO)C(C(O)CCC(CC)C)C1=O

InChI:

InChI=1/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5811 kcal/mol

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

Topological Properties
Globularity: 0.0749791	Sterimol/B1: 3.15242	Sterimol/B2: 3.32378	Sterimol/B3: 3.52053
Sterimol/B4: 4.93851	Sterimol/L: 14.0136

Surface and Volume Properties
Accessible surface: 458.225	Positive charged surface: 340.126	Negative charged surface: 118.099	Volume: 232
Hydrophobic surface: 282.426	Hydrophilic surface: 175.799

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