MMsINC Database Search


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MMsINC code: MMs03335246

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

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

InChI:

InChI=1/C10H20O2/c1-4-6-9-8(11)7-10(3,5-2)12-9/h8-9,11H,4-7H2,1-3H3/t8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3384 kcal/mol

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

Topological Properties
Globularity: 0.17162	Sterimol/B1: 3.13951	Sterimol/B2: 3.2859	Sterimol/B3: 3.62092
Sterimol/B4: 5.55457	Sterimol/L: 11.1603

Surface and Volume Properties
Accessible surface: 400.332	Positive charged surface: 309.059	Negative charged surface: 91.2731	Volume: 193.875
Hydrophobic surface: 300.909	Hydrophilic surface: 99.423

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.