MMsINC Database Search


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MMsINC code: MMs02628175

Type: Neutral
Formula: C₁₅H₁₃FO₂

SMILES:

Fc1ccc(cc1)CC(Oc1cc(ccc1)C)=O

InChI:

InChI=1/C15H13FO2/c1-11-3-2-4-14(9-11)18-15(17)10-12-5-7-13(16)8-6-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4533 kcal/mol

Physical Properties
Molecular Weight: 244.265 g/mol	logS: -4.32931	SlogP: 3.28219	Reactive groups: 0

Topological Properties
Globularity: 0.0808815	Sterimol/B1: 2.03152	Sterimol/B2: 3.12769	Sterimol/B3: 4.02835
Sterimol/B4: 6.521	Sterimol/L: 14.0105

Surface and Volume Properties
Accessible surface: 481.301	Positive charged surface: 269.884	Negative charged surface: 211.417	Volume: 235.625
Hydrophobic surface: 451.503	Hydrophilic surface: 29.798

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.