MMsINC Database Search


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MMsINC code: MMs03398737

Type: Neutral
Formula: C₁₄H₂₄O₂

SMILES:

O(C(=O)CCC)C1C(C2CC1(CC2)C)(C)C

InChI:

InChI=1/C14H24O2/c1-5-6-11(15)16-12-13(2,3)10-7-8-14(12,4)9-10/h10,12H,5-9H2,1-4H3/t10-,12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3024 kcal/mol

Physical Properties
Molecular Weight: 224.344 g/mol	logS: -2.89924	SlogP: 3.5445	Reactive groups: 1

Topological Properties
Globularity: 0.181058	Sterimol/B1: 3.50908	Sterimol/B2: 3.95299	Sterimol/B3: 4.44743
Sterimol/B4: 4.77056	Sterimol/L: 13.2812

Surface and Volume Properties
Accessible surface: 458.768	Positive charged surface: 337.323	Negative charged surface: 121.446	Volume: 247.625
Hydrophobic surface: 370.831	Hydrophilic surface: 87.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.