MMsINC Database Search


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MMsINC code: MMs02807479

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O1CCCOc2c1cc(cc2)\C=C\Cc1ccccc1

InChI:

InChI=1/C18H18O2/c1-2-6-15(7-3-1)8-4-9-16-10-11-17-18(14-16)20-13-5-12-19-17/h1-4,6-7,9-11,14H,5,8,12-13H2/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5426 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.08535	SlogP: 4.10377	Reactive groups: 0

Topological Properties
Globularity: 0.0877494	Sterimol/B1: 2.63333	Sterimol/B2: 3.69939	Sterimol/B3: 4.19983
Sterimol/B4: 5.52666	Sterimol/L: 15.8266

Surface and Volume Properties
Accessible surface: 532.144	Positive charged surface: 349.635	Negative charged surface: 182.509	Volume: 276.25
Hydrophobic surface: 503.281	Hydrophilic surface: 28.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.