MMsINC Database Search


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MMsINC code: MMs02561201

Type: Neutral
Formula: C₂₄H₂₅F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(cc(CCCCCC)c(O)c2)C(=O)C=1Oc1cc(cc(c1)C)C

InChI:

InChI=1/C24H25F3O4/c1-4-5-6-7-8-16-12-18-20(13-19(16)28)31-23(24(25,26)27)22(21(18)29)30-17-10-14(2)9-15(3)11-17/h9-13,28H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2573 kcal/mol

Physical Properties
Molecular Weight: 434.454 g/mol	logS: -9.00478	SlogP: 6.97971	Reactive groups: 1

Topological Properties
Globularity: 0.0610956	Sterimol/B1: 2.44121	Sterimol/B2: 3.92308	Sterimol/B3: 4.47491
Sterimol/B4: 8.1911	Sterimol/L: 20.2866

Surface and Volume Properties
Accessible surface: 722.541	Positive charged surface: 422.311	Negative charged surface: 300.23	Volume: 394.75
Hydrophobic surface: 540.474	Hydrophilic surface: 182.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.