MMsINC Database Search


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MMsINC code: MMs03504929

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.171 kcal/mol

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

Topological Properties
Globularity: 0.116103	Sterimol/B1: 2.32523	Sterimol/B2: 3.21021	Sterimol/B3: 4.66909
Sterimol/B4: 6.54443	Sterimol/L: 14.129

Surface and Volume Properties
Accessible surface: 498.144	Positive charged surface: 301.415	Negative charged surface: 196.729	Volume: 300.625
Hydrophobic surface: 414.14	Hydrophilic surface: 84.004

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.