MMsINC Database Search


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MMsINC code: MMs02886392

Type: Neutral
Formula: C₁₁H₂₂O

SMILES:

OC1CCC(C)C1CCCCC

InChI:

InChI=1/C11H22O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h9-12H,3-8H2,1-2H3/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7103 kcal/mol

Physical Properties
Molecular Weight: 170.296 g/mol	logS: -3.12179	SlogP: 2.9737	Reactive groups: 0

Topological Properties
Globularity: 0.0766991	Sterimol/B1: 2.66611	Sterimol/B2: 3.25541	Sterimol/B3: 4.11237
Sterimol/B4: 4.46204	Sterimol/L: 13.1674

Surface and Volume Properties
Accessible surface: 417.62	Positive charged surface: 341.273	Negative charged surface: 76.3477	Volume: 202
Hydrophobic surface: 342.345	Hydrophilic surface: 75.275

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.