MMsINC Database Search


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MMsINC code: MMs00829136

Type: Neutral
Formula: C₁₈H₁₅FO₃

SMILES:

Fc1ccc(OC(=O)c2oc3c(cc(cc3)CC)c2C)cc1

InChI:

InChI=1/C18H15FO3/c1-3-12-4-9-16-15(10-12)11(2)17(22-16)18(20)21-14-7-5-13(19)6-8-14/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6238 kcal/mol

Physical Properties
Molecular Weight: 298.313 g/mol	logS: -6.54178	SlogP: 4.66189	Reactive groups: 0

Topological Properties
Globularity: 0.0421674	Sterimol/B1: 2.74853	Sterimol/B2: 3.881	Sterimol/B3: 4.10261
Sterimol/B4: 5.10541	Sterimol/L: 18.2536

Surface and Volume Properties
Accessible surface: 545.472	Positive charged surface: 304.942	Negative charged surface: 234.792	Volume: 281
Hydrophobic surface: 482.707	Hydrophilic surface: 62.765

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.