MMsINC Database Search


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MMsINC code: MMs00007103

Type: Neutral
Formula: C₁₀H₉FO₃

SMILES:

Fc1ccc(cc1)C(=O)CC(OC)=O

InChI:

InChI=1/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6742 kcal/mol

Physical Properties
Molecular Weight: 196.177 g/mol	logS: -2.27486	SlogP: 1.5715	Reactive groups: 1

Topological Properties
Globularity: 0.0127408	Sterimol/B1: 2.37566	Sterimol/B2: 2.37571	Sterimol/B3: 3.75645
Sterimol/B4: 3.927	Sterimol/L: 13.9993

Surface and Volume Properties
Accessible surface: 393.435	Positive charged surface: 236.697	Negative charged surface: 156.737	Volume: 176.5
Hydrophobic surface: 320.038	Hydrophilic surface: 73.397

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.