MMsINC Database Search


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MMsINC code: MMs03089638

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

OC1CC(CCC1C(O)(C)C)C

InChI:

InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6108 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -1.7008	SlogP: 1.5544	Reactive groups: 0

Topological Properties
Globularity: 0.315417	Sterimol/B1: 2.34684	Sterimol/B2: 3.49412	Sterimol/B3: 4.59191
Sterimol/B4: 4.89979	Sterimol/L: 10.1384

Surface and Volume Properties
Accessible surface: 369.742	Positive charged surface: 275.958	Negative charged surface: 93.7844	Volume: 187.375
Hydrophobic surface: 245.492	Hydrophilic surface: 124.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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.