MMsINC Database Search


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MMsINC code: MMs02764846

Type: Neutral
Formula: C₂₁H₁₃FO₃

SMILES:

Fc1ccccc1COC(=O)c1cc-2c(cc1)C(=O)c1c-2cccc1

InChI:

InChI=1/C21H13FO3/c22-19-8-4-1-5-14(19)12-25-21(24)13-9-10-17-18(11-13)15-6-2-3-7-16(15)20(17)23/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2476 kcal/mol

Physical Properties
Molecular Weight: 332.33 g/mol	logS: -6.68318	SlogP: 4.6605	Reactive groups: 0

Topological Properties
Globularity: 0.00184015	Sterimol/B1: 2.37339	Sterimol/B2: 2.37671	Sterimol/B3: 3.35187
Sterimol/B4: 5.6086	Sterimol/L: 18.8786

Surface and Volume Properties
Accessible surface: 571.906	Positive charged surface: 269.98	Negative charged surface: 290.216	Volume: 306.375
Hydrophobic surface: 483.995	Hydrophilic surface: 87.911

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.