MMsINC Database Search


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MMsINC code: MMs02999189

Type: Neutral
Formula: C₁₁H₂₂O

SMILES:

OC1(CC(CCC1C(C)C)C)C

InChI:

InChI=1/C11H22O/c1-8(2)10-6-5-9(3)7-11(10,4)12/h8-10,12H,5-7H2,1-4H3/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1398 kcal/mol

Physical Properties
Molecular Weight: 170.296 g/mol	logS: -2.93378	SlogP: 2.8296	Reactive groups: 0

Topological Properties
Globularity: 0.359429	Sterimol/B1: 2.37183	Sterimol/B2: 3.46872	Sterimol/B3: 4.57505
Sterimol/B4: 5.29479	Sterimol/L: 10.1643

Surface and Volume Properties
Accessible surface: 368.055	Positive charged surface: 276.699	Negative charged surface: 91.3558	Volume: 196
Hydrophobic surface: 280.789	Hydrophilic surface: 87.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.