MMsINC Database Search


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MMsINC code: MMs03172203

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

OC1CCCCc2ccc(CCCCC1O)cc2

InChI:

InChI=1/C16H24O2/c17-15-7-3-1-5-13-9-11-14(12-10-13)6-2-4-8-16(15)18/h9-12,15-18H,1-8H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.901 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -3.66312	SlogP: 2.84754	Reactive groups: 0

Topological Properties
Globularity: 0.222235	Sterimol/B1: 2.24277	Sterimol/B2: 2.61279	Sterimol/B3: 4.84576
Sterimol/B4: 7.27505	Sterimol/L: 11.5768

Surface and Volume Properties
Accessible surface: 445.632	Positive charged surface: 326.116	Negative charged surface: 119.516	Volume: 263.25
Hydrophobic surface: 359.72	Hydrophilic surface: 85.912

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