MMsINC Database Search


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MMsINC code: MMs03248154

Type: Neutral
Formula: C₁₀H₂₀O₃

SMILES:

OC1(CCC(CC1O)C(O)(C)C)C

InChI:

InChI=1/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0522 kcal/mol

Physical Properties
Molecular Weight: 188.267 g/mol	logS: -0.79503	SlogP: 0.6693	Reactive groups: 0

Topological Properties
Globularity: 0.153415	Sterimol/B1: 2.65515	Sterimol/B2: 3.58077	Sterimol/B3: 3.71145
Sterimol/B4: 4.60559	Sterimol/L: 11.0732

Surface and Volume Properties
Accessible surface: 386.606	Positive charged surface: 285.056	Negative charged surface: 101.55	Volume: 194.625
Hydrophobic surface: 222.524	Hydrophilic surface: 164.082

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.