MMsINC Database Search


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MMsINC code: MMs02320574

Type: Neutral
Formula: C₁₃H₂₄O₃

SMILES:

OC1(CCCCC1)CC(OCCC(C)C)=O

InChI:

InChI=1/C13H24O3/c1-11(2)6-9-16-12(14)10-13(15)7-4-3-5-8-13/h11,15H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2417 kcal/mol

Physical Properties
Molecular Weight: 228.332 g/mol	logS: -2.70865	SlogP: 2.661	Reactive groups: 1

Topological Properties
Globularity: 0.0614403	Sterimol/B1: 2.06737	Sterimol/B2: 3.68518	Sterimol/B3: 4.11386
Sterimol/B4: 4.76407	Sterimol/L: 15.887

Surface and Volume Properties
Accessible surface: 488.875	Positive charged surface: 377.109	Negative charged surface: 111.765	Volume: 244.75
Hydrophobic surface: 393.919	Hydrophilic surface: 94.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.