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MMsINC code: MMs03508286

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C(\C(=C/c1ccccc1)\CC)CCC

InChI:

InChI=1/C14H18O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9404 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -3.45213	SlogP: 3.8492	Reactive groups: 1

Topological Properties
Globularity: 0.0424981	Sterimol/B1: 2.56387	Sterimol/B2: 3.20379	Sterimol/B3: 4.17335
Sterimol/B4: 4.47698	Sterimol/L: 14.8891

Surface and Volume Properties
Accessible surface: 448.578	Positive charged surface: 274.907	Negative charged surface: 173.671	Volume: 223.75
Hydrophobic surface: 374.683	Hydrophilic surface: 73.895

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

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.