MMsINC Database Search


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MMsINC code: MMs03649540

Type: Neutral
Formula: C₁₉H₂₅FO₂

SMILES:

FC12C(C3CCC(=O)C3(CC1)C)CCC1=CC(=O)CCC12C

InChI:

InChI=1/C19H25FO2/c1-17-9-10-19(20)15(14(17)5-6-16(17)22)4-3-12-11-13(21)7-8-18(12,19)2/h11,14-15H,3-10H2,1-2H3/t14-,15+,17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.573 kcal/mol

Physical Properties
Molecular Weight: 304.405 g/mol	logS: -2.72492	SlogP: 4.5994	Reactive groups: 1

Topological Properties
Globularity: 0.215587	Sterimol/B1: 2.60057	Sterimol/B2: 3.79245	Sterimol/B3: 5.15533
Sterimol/B4: 5.37233	Sterimol/L: 12.7353

Surface and Volume Properties
Accessible surface: 471.973	Positive charged surface: 306.427	Negative charged surface: 165.545	Volume: 294.875
Hydrophobic surface: 350.5	Hydrophilic surface: 121.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.