MMsINC Database Search


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MMsINC code: MMs01824586

Type: Neutral
Formula: C₁₂H₂₀O

SMILES:

OC1CCCCC1C=1CCCCC=1

InChI:

InChI=1/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11-13H,1-5,7-9H2/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1061 kcal/mol

Physical Properties
Molecular Weight: 180.291 g/mol	logS: -2.49928	SlogP: 3.0379	Reactive groups: 0

Topological Properties
Globularity: 0.182208	Sterimol/B1: 3.30454	Sterimol/B2: 4.01472	Sterimol/B3: 4.06704
Sterimol/B4: 4.09361	Sterimol/L: 12.0792

Surface and Volume Properties
Accessible surface: 398.655	Positive charged surface: 317.53	Negative charged surface: 81.1243	Volume: 199.75
Hydrophobic surface: 349.18	Hydrophilic surface: 49.475

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