MMsINC Database Search


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MMsINC code: MMs02481072

Type: Neutral
Formula: C₁₃H₂₄O₄

SMILES:

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

InChI:

InChI=1/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5814 kcal/mol

Physical Properties
Molecular Weight: 244.331 g/mol	logS: -2.68036	SlogP: 1.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0659073	Sterimol/B1: 2.57629	Sterimol/B2: 3.87796	Sterimol/B3: 4.35459
Sterimol/B4: 4.97392	Sterimol/L: 15.1847

Surface and Volume Properties
Accessible surface: 497.649	Positive charged surface: 374.701	Negative charged surface: 122.948	Volume: 252.625
Hydrophobic surface: 320.386	Hydrophilic surface: 177.263

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.