MMsINC Database Search


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MMsINC code: MMs03411775

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

O1C2C(C3C(CCCC3)C1)CCCC2

InChI:

InChI=1/C13H22O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h10-13H,1-9H2/t10-,11+,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6213 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -3.27665	SlogP: 3.3818	Reactive groups: 0

Topological Properties
Globularity: 0.135244	Sterimol/B1: 2.51192	Sterimol/B2: 3.58497	Sterimol/B3: 3.94164
Sterimol/B4: 4.99918	Sterimol/L: 11.7981

Surface and Volume Properties
Accessible surface: 392.806	Positive charged surface: 327.253	Negative charged surface: 65.5535	Volume: 209.25
Hydrophobic surface: 381.409	Hydrophilic surface: 11.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.