MMsINC Database Search


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MMsINC code: MMs02273343

Type: Neutral
Formula: C₁₁H₂₀O₃

SMILES:

OC(=O)CC(C(C)(C)C)CCC(=O)C

InChI:

InChI=1/C11H20O3/c1-8(12)5-6-9(7-10(13)14)11(2,3)4/h9H,5-7H2,1-4H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2394 kcal/mol

Physical Properties
Molecular Weight: 200.278 g/mol	logS: -2.15335	SlogP: 2.4926	Reactive groups: 1

Topological Properties
Globularity: 0.173833	Sterimol/B1: 3.00352	Sterimol/B2: 3.6191	Sterimol/B3: 3.92681
Sterimol/B4: 4.83468	Sterimol/L: 12.6185

Surface and Volume Properties
Accessible surface: 415.858	Positive charged surface: 265.699	Negative charged surface: 150.159	Volume: 210.625
Hydrophobic surface: 251.961	Hydrophilic surface: 163.897

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