MMsINC Database Search


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MMsINC code: MMs00758810

Type: Neutral
Formula: C₁₃H₉FO₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1occc1

InChI:

InChI=1/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8084 kcal/mol

Physical Properties
Molecular Weight: 216.211 g/mol	logS: -4.01006	SlogP: 3.3148	Reactive groups: 1

Topological Properties
Globularity: 4.71255e-07	Sterimol/B1: 2.09764	Sterimol/B2: 2.10338	Sterimol/B3: 3.80583
Sterimol/B4: 4.4387	Sterimol/L: 14.7613

Surface and Volume Properties
Accessible surface: 427.784	Positive charged surface: 189.036	Negative charged surface: 238.748	Volume: 203.375
Hydrophobic surface: 386.478	Hydrophilic surface: 41.306

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

MMs00758811
CHEMBRIDGE-ZINC04010006