MMsINC Database Search


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MMsINC code: MMs00736122

Type: Neutral
Formula: C₁₇H₁₃FO₃

SMILES:

Fc1cc2c(oc(C(Oc3cc(ccc3)C)=O)c2C)cc1

InChI:

InChI=1/C17H13FO3/c1-10-4-3-5-13(8-10)20-17(19)16-11(2)14-9-12(18)6-7-15(14)21-16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2885 kcal/mol

Physical Properties
Molecular Weight: 284.286 g/mol	logS: -6.02656	SlogP: 4.40794	Reactive groups: 0

Topological Properties
Globularity: 0.0703623	Sterimol/B1: 2.44315	Sterimol/B2: 3.36947	Sterimol/B3: 5.12906
Sterimol/B4: 5.30794	Sterimol/L: 16.1804

Surface and Volume Properties
Accessible surface: 520.53	Positive charged surface: 280.8	Negative charged surface: 234.309	Volume: 261.875
Hydrophobic surface: 481.021	Hydrophilic surface: 39.509

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: no related molecules available.