MMsINC Database Search


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MMsINC code: MMs02901574

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

O1C(C)(C)C(=O)CCC1(C)C1CCC(=CC1)C

InChI:

InChI=1/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0405 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -2.61914	SlogP: 3.6496	Reactive groups: 0

Topological Properties
Globularity: 0.136704	Sterimol/B1: 3.2391	Sterimol/B2: 3.83044	Sterimol/B3: 3.98032
Sterimol/B4: 4.61275	Sterimol/L: 13.1013

Surface and Volume Properties
Accessible surface: 461.99	Positive charged surface: 314.489	Negative charged surface: 147.501	Volume: 253.875
Hydrophobic surface: 364.84	Hydrophilic surface: 97.15

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

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.