MMsINC Database Search


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MMsINC code: MMs02387416

Type: Neutral
Formula: C₁₁H₂₂O

SMILES:

O(C)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C11H22O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h8-11H,5-7H2,1-4H3/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.774 kcal/mol

Physical Properties
Molecular Weight: 170.296 g/mol	logS: -2.95175	SlogP: 3.0936	Reactive groups: 0

Topological Properties
Globularity: 0.182226	Sterimol/B1: 3.13469	Sterimol/B2: 3.4281	Sterimol/B3: 3.43527
Sterimol/B4: 6.16203	Sterimol/L: 11.1006

Surface and Volume Properties
Accessible surface: 397.78	Positive charged surface: 317.951	Negative charged surface: 79.8289	Volume: 200.125
Hydrophobic surface: 330.637	Hydrophilic surface: 67.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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.