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MMsINC code: MMs02179414

Type: Neutral
Formula: C₁₀H₁₈O₂

SMILES:

OC(=O)C1CCC(C)(C)C1(C)C

InChI:

InChI=1/C10H18O2/c1-9(2)6-5-7(8(11)12)10(9,3)4/h7H,5-6H2,1-4H3,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7356 kcal/mol

Physical Properties
Molecular Weight: 170.252 g/mol	logS: -2.98656	SlogP: 2.5334	Reactive groups: 0

Topological Properties
Globularity: 0.437871	Sterimol/B1: 2.54635	Sterimol/B2: 3.30548	Sterimol/B3: 4.20837
Sterimol/B4: 4.68139	Sterimol/L: 10.2622

Surface and Volume Properties
Accessible surface: 348.298	Positive charged surface: 236.367	Negative charged surface: 111.931	Volume: 181.125
Hydrophobic surface: 211.623	Hydrophilic surface: 136.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02179415
MDPI-ZINC03845995