MMsINC Database Search


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MMsINC code: MMs02418623

Type: Neutral
Formula: C₁₀H₁₈O₂

SMILES:

OC1CC(CC1C(=O)C)C(C)C

InChI:

InChI=1/C10H18O2/c1-6(2)8-4-9(7(3)11)10(12)5-8/h6,8-10,12H,4-5H2,1-3H3/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6248 kcal/mol

Physical Properties
Molecular Weight: 170.252 g/mol	logS: -1.783	SlogP: 1.6185	Reactive groups: 0

Topological Properties
Globularity: 0.122122	Sterimol/B1: 2.24607	Sterimol/B2: 3.0069	Sterimol/B3: 3.19262
Sterimol/B4: 5.49724	Sterimol/L: 11.706

Surface and Volume Properties
Accessible surface: 385.156	Positive charged surface: 276.923	Negative charged surface: 108.232	Volume: 186.375
Hydrophobic surface: 275.52	Hydrophilic surface: 109.636

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.