MMsINC Database Search


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MMsINC code: MMs02327770

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O(C1CCCCC1O)C1CCc2c(C1)cccc2

InChI:

InChI=1/C16H22O2/c17-15-7-3-4-8-16(15)18-14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,14-17H,3-4,7-11H2/t14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5135 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -2.70157	SlogP: 2.86394	Reactive groups: 0

Topological Properties
Globularity: 0.0623896	Sterimol/B1: 2.88714	Sterimol/B2: 3.54865	Sterimol/B3: 3.63902
Sterimol/B4: 5.20951	Sterimol/L: 14.5415

Surface and Volume Properties
Accessible surface: 488.551	Positive charged surface: 345.879	Negative charged surface: 142.672	Volume: 258.625
Hydrophobic surface: 444.487	Hydrophilic surface: 44.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.