MMsINC Database Search


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MMsINC code: MMs02627927

Type: Neutral
Formula: C₁₄H₂₄O₂

SMILES:

O=C1CCC2(C(CC(CC2)(C)C)C1C)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3535 kcal/mol

Physical Properties
Molecular Weight: 224.344 g/mol	logS: -2.9895	SlogP: 2.7904	Reactive groups: 0

Topological Properties
Globularity: 0.367022	Sterimol/B1: 2.19367	Sterimol/B2: 2.7735	Sterimol/B3: 4.81625
Sterimol/B4: 7.31818	Sterimol/L: 10.2111

Surface and Volume Properties
Accessible surface: 419.063	Positive charged surface: 301.088	Negative charged surface: 117.975	Volume: 237.875
Hydrophobic surface: 289.141	Hydrophilic surface: 129.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.