MMsINC Database Search


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MMsINC code: MMs00057334

Type: Neutral
Formula: C₁₈H₁₇FO

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H17FO/c1-13(2)15-6-3-14(4-7-15)5-12-18(20)16-8-10-17(19)11-9-16/h3-13H,1-2H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2997 kcal/mol

Physical Properties
Molecular Weight: 268.331 g/mol	logS: -5.76285	SlogP: 4.8452	Reactive groups: 1

Topological Properties
Globularity: 0.0269964	Sterimol/B1: 2.37401	Sterimol/B2: 3.46602	Sterimol/B3: 4.87393
Sterimol/B4: 5.70475	Sterimol/L: 16.5788

Surface and Volume Properties
Accessible surface: 527.155	Positive charged surface: 272.514	Negative charged surface: 254.64	Volume: 276.125
Hydrophobic surface: 453.201	Hydrophilic surface: 73.954

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.