MMsINC Database Search


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MMsINC code: MMs03504930

Type: Neutral
Formula: C₂₀H₂₁FO₂

SMILES:

Fc1c2c(c3CCCCc3c1)C(O)(c1c(cccc1)C2(O)C)C

InChI:

InChI=1/C20H21FO2/c1-19(22)14-9-5-6-10-15(14)20(2,23)18-16(21)11-12-7-3-4-8-13(12)17(18)19/h5-6,9-11,22-23H,3-4,7-8H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.797 kcal/mol

Physical Properties
Molecular Weight: 312.384 g/mol	logS: -5.64286	SlogP: 4.15244	Reactive groups: 0

Topological Properties
Globularity: 0.0943557	Sterimol/B1: 2.5605	Sterimol/B2: 2.80346	Sterimol/B3: 4.26197
Sterimol/B4: 7.19556	Sterimol/L: 14.1954

Surface and Volume Properties
Accessible surface: 496.35	Positive charged surface: 312.61	Negative charged surface: 183.74	Volume: 297.75
Hydrophobic surface: 410.174	Hydrophilic surface: 86.176

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

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.