MMsINC Database Search


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MMsINC code: MMs02264851

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

O=C(C(CCCCC)C)c1ccccc1

InChI:

InChI=1/C14H20O/c1-3-4-6-9-12(2)14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9716 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -4.16157	SlogP: 4.0857	Reactive groups: 0

Topological Properties
Globularity: 0.0661003	Sterimol/B1: 2.45426	Sterimol/B2: 3.68199	Sterimol/B3: 4.06675
Sterimol/B4: 4.67736	Sterimol/L: 15.9937

Surface and Volume Properties
Accessible surface: 470.018	Positive charged surface: 308.949	Negative charged surface: 161.069	Volume: 233
Hydrophobic surface: 401.263	Hydrophilic surface: 68.755

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

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.