MMsINC Database Search


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MMsINC code: MMs03399450

Type: Neutral
Formula: C₁₂H₂₂O₄

SMILES:

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

InChI:

InChI=1/C12H22O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9-11,13-14H,2-8H2,1H3/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3628 kcal/mol

Physical Properties
Molecular Weight: 230.304 g/mol	logS: -2.16514	SlogP: 1.0992	Reactive groups: 0

Topological Properties
Globularity: 0.0489315	Sterimol/B1: 2.92472	Sterimol/B2: 3.23186	Sterimol/B3: 3.34858
Sterimol/B4: 4.39549	Sterimol/L: 16.4194

Surface and Volume Properties
Accessible surface: 481.534	Positive charged surface: 364.69	Negative charged surface: 116.844	Volume: 235
Hydrophobic surface: 319.453	Hydrophilic surface: 162.081

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.