MMsINC Database Search


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MMsINC code: MMs00812515

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O(CC)c1ccc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C17H16O2/c1-2-19-16-11-8-14(9-12-16)10-13-17(18)15-6-4-3-5-7-15/h3-13H,2H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7222 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.3411	SlogP: 3.9814	Reactive groups: 1

Topological Properties
Globularity: 0.00469368	Sterimol/B1: 2.37455	Sterimol/B2: 2.37594	Sterimol/B3: 3.2723
Sterimol/B4: 6.2602	Sterimol/L: 17.3932

Surface and Volume Properties
Accessible surface: 521.067	Positive charged surface: 288.481	Negative charged surface: 232.587	Volume: 265.75
Hydrophobic surface: 455.654	Hydrophilic surface: 65.413

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.