MMsINC Database Search


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MMsINC code: MMs02849476

Type: Neutral
Formula: C₉H₁₈O₂

SMILES:

O1CC(O)CC1(CC(C)C)C

InChI:

InChI=1/C9H18O2/c1-7(2)4-9(3)5-8(10)6-11-9/h7-8,10H,4-6H2,1-3H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5527 kcal/mol

Physical Properties
Molecular Weight: 158.241 g/mol	logS: -1.76788	SlogP: 1.5724	Reactive groups: 0

Topological Properties
Globularity: 0.209596	Sterimol/B1: 2.15483	Sterimol/B2: 3.4593	Sterimol/B3: 3.49842
Sterimol/B4: 4.93384	Sterimol/L: 11.6101

Surface and Volume Properties
Accessible surface: 369.054	Positive charged surface: 285.918	Negative charged surface: 83.1353	Volume: 174.5
Hydrophobic surface: 262.627	Hydrophilic surface: 106.427

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

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.