MMsINC Database Search


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MMsINC code: MMs02327612

Type: Neutral
Formula: C₁₅H₂₈O₂

SMILES:

O(C(C)C)C(=O)CCCC(C)C1CCCCC1

InChI:

InChI=1/C15H28O2/c1-12(2)17-15(16)11-7-8-13(3)14-9-5-4-6-10-14/h12-14H,4-11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0015 kcal/mol

Physical Properties
Molecular Weight: 240.387 g/mol	logS: -5.3972	SlogP: 4.3247	Reactive groups: 1

Topological Properties
Globularity: 0.0471211	Sterimol/B1: 2.33449	Sterimol/B2: 4.26002	Sterimol/B3: 4.35778
Sterimol/B4: 4.46112	Sterimol/L: 17.225

Surface and Volume Properties
Accessible surface: 536.896	Positive charged surface: 406.55	Negative charged surface: 130.345	Volume: 271.625
Hydrophobic surface: 443.619	Hydrophilic surface: 93.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.