MMsINC Database Search


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MMsINC code: MMs01322966

Type: Neutral
Formula: C₁₆H₁₃FO₃

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)Cc1ccccc1

InChI:

InChI=1/C16H13FO3/c17-14-8-6-13(7-9-14)15(18)11-20-16(19)10-12-4-2-1-3-5-12/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.747 kcal/mol

Physical Properties
Molecular Weight: 272.275 g/mol	logS: -4.22231	SlogP: 2.79427	Reactive groups: 1

Topological Properties
Globularity: 0.0426256	Sterimol/B1: 3.22827	Sterimol/B2: 3.61711	Sterimol/B3: 3.61944
Sterimol/B4: 5.01305	Sterimol/L: 17.1632

Surface and Volume Properties
Accessible surface: 520.932	Positive charged surface: 280.09	Negative charged surface: 240.842	Volume: 256.125
Hydrophobic surface: 448.845	Hydrophilic surface: 72.087

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.