MMsINC Database Search


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MMsINC code: MMs02288117

Type: Neutral
Formula: C₁₇H₁₄F₂O₂

SMILES:

Fc1ccc(F)cc1\C=C\C(OCCc1ccccc1)=O

InChI:

InChI=1/C17H14F2O2/c18-15-7-8-16(19)14(12-15)6-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5807 kcal/mol

Physical Properties
Molecular Weight: 288.293 g/mol	logS: -4.69176	SlogP: 3.76387	Reactive groups: 0

Topological Properties
Globularity: 0.032772	Sterimol/B1: 3.61708	Sterimol/B2: 3.6198	Sterimol/B3: 3.65947
Sterimol/B4: 4.70632	Sterimol/L: 18.7362

Surface and Volume Properties
Accessible surface: 544.517	Positive charged surface: 273.377	Negative charged surface: 271.14	Volume: 270.625
Hydrophobic surface: 501.4	Hydrophilic surface: 43.117

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.