MMsINC Database Search


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MMsINC code: MMs02253207

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C(=O)c1c(C)c(cc(C)c1C)C)CC(C)(C)C

InChI:

InChI=1/C16H24O2/c1-10-8-11(2)13(4)14(12(10)3)15(17)18-9-16(5,6)7/h8H,9H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.899 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -4.59481	SlogP: 4.12318	Reactive groups: 0

Topological Properties
Globularity: 0.0942035	Sterimol/B1: 2.25535	Sterimol/B2: 2.94208	Sterimol/B3: 4.50735
Sterimol/B4: 7.25955	Sterimol/L: 13.6459

Surface and Volume Properties
Accessible surface: 513.737	Positive charged surface: 325.441	Negative charged surface: 188.297	Volume: 272.875
Hydrophobic surface: 438.439	Hydrophilic surface: 75.298

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