MMsINC Database Search


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MMsINC code: MMs03335314

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

O1C(CC)C(O)CC1(CCC)C

InChI:

InChI=1/C10H20O2/c1-4-6-10(3)7-8(11)9(5-2)12-10/h8-9,11H,4-7H2,1-3H3/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8289 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -1.78164	SlogP: 2.105	Reactive groups: 0

Topological Properties
Globularity: 0.239698	Sterimol/B1: 2.77932	Sterimol/B2: 3.03287	Sterimol/B3: 4.81173
Sterimol/B4: 5.11007	Sterimol/L: 11.1374

Surface and Volume Properties
Accessible surface: 402.783	Positive charged surface: 309.885	Negative charged surface: 92.8981	Volume: 192.375
Hydrophobic surface: 299.294	Hydrophilic surface: 103.489

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.