MMsINC Database Search


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MMsINC code: MMs01968178

Type: Neutral
Formula: C₁₆H₁₁FO₃

SMILES:

Fc1ccccc1\C=C/1\Oc2c(C\1=O)c(cc(O)c2)C

InChI:

InChI=1/C16H11FO3/c1-9-6-11(18)8-13-15(9)16(19)14(20-13)7-10-4-2-3-5-12(10)17/h2-8,18H,1H3/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8583 kcal/mol

Physical Properties
Molecular Weight: 270.259 g/mol	logS: -4.95544	SlogP: 3.45592	Reactive groups: 1

Topological Properties
Globularity: 0.00824512	Sterimol/B1: 2.39078	Sterimol/B2: 2.49864	Sterimol/B3: 2.67609
Sterimol/B4: 6.63633	Sterimol/L: 14.2007

Surface and Volume Properties
Accessible surface: 476.412	Positive charged surface: 258.3	Negative charged surface: 218.112	Volume: 243
Hydrophobic surface: 388.044	Hydrophilic surface: 88.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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.