MMsINC Database Search


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MMsINC code: MMs03219161

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1cc2c(cc1)c(OC(=O)C)c1c(c3CCCCc3cc1)c2

InChI:

InChI=1/C20H17FO2/c1-12(22)23-20-17-9-7-15(21)10-14(17)11-19-16-5-3-2-4-13(16)6-8-18(19)20/h6-11H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5259 kcal/mol

Physical Properties
Molecular Weight: 308.352 g/mol	logS: -7.66538	SlogP: 4.93614	Reactive groups: 0

Topological Properties
Globularity: 0.0347415	Sterimol/B1: 2.40971	Sterimol/B2: 2.99346	Sterimol/B3: 3.06742
Sterimol/B4: 9.47635	Sterimol/L: 13.8526

Surface and Volume Properties
Accessible surface: 533.594	Positive charged surface: 295.214	Negative charged surface: 219.008	Volume: 291.875
Hydrophobic surface: 500.311	Hydrophilic surface: 33.283

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.