MMsINC Database Search


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MMsINC code: MMs02483704

Type: Neutral
Formula: C₁₉H₁₈O

SMILES:

O=C(\C=C/C=C/c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7665 kcal/mol

Physical Properties
Molecular Weight: 262.352 g/mol	logS: -5.03962	SlogP: 4.45787	Reactive groups: 1

Topological Properties
Globularity: 0.034718	Sterimol/B1: 3.49951	Sterimol/B2: 3.7344	Sterimol/B3: 3.87484
Sterimol/B4: 5.72328	Sterimol/L: 18.3437

Surface and Volume Properties
Accessible surface: 562.065	Positive charged surface: 307.821	Negative charged surface: 254.244	Volume: 285.25
Hydrophobic surface: 545.541	Hydrophilic surface: 16.524

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.