MMsINC Database Search


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MMsINC code: MMs02178341

Type: Neutral
Formula: C₁₃H₂₄O₃

SMILES:

O(C)C1CCC(CC1)C(CC)C(OCC)=O

InChI:

InChI=1/C13H24O3/c1-4-12(13(14)16-5-2)10-6-8-11(15-3)9-7-10/h10-12H,4-9H2,1-3H3/t10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7715 kcal/mol

Physical Properties
Molecular Weight: 228.332 g/mol	logS: -2.09972	SlogP: 2.7809	Reactive groups: 0

Topological Properties
Globularity: 0.0548918	Sterimol/B1: 2.42521	Sterimol/B2: 2.55612	Sterimol/B3: 3.58162
Sterimol/B4: 6.27877	Sterimol/L: 15.5203

Surface and Volume Properties
Accessible surface: 483.679	Positive charged surface: 387.769	Negative charged surface: 95.9104	Volume: 246.5
Hydrophobic surface: 409.381	Hydrophilic surface: 74.298

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

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.