MMsINC Database Search


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MMsINC code: MMs01347368

Type: Neutral
Formula: C₂₁H₂₀F₃NO₄

SMILES:

Fc1cc(ccc1)C1(CCCC1)C(OCC(=O)Nc1ccccc1OC(F)F)=O

InChI:

InChI=1/C21H20F3NO4/c22-15-7-5-6-14(12-15)21(10-3-4-11-21)19(27)28-13-18(26)25-16-8-1-2-9-17(16)29-20(23)24/h1-2,5-9,12,20H,3-4,10-11,13H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.732 kcal/mol

Physical Properties
Molecular Weight: 407.388 g/mol	logS: -5.58568	SlogP: 4.8407	Reactive groups: 0

Topological Properties
Globularity: 0.102626	Sterimol/B1: 2.52147	Sterimol/B2: 5.25985	Sterimol/B3: 5.75142
Sterimol/B4: 7.02336	Sterimol/L: 16.4318

Surface and Volume Properties
Accessible surface: 646.316	Positive charged surface: 361.108	Negative charged surface: 285.208	Volume: 353.375
Hydrophobic surface: 505.638	Hydrophilic surface: 140.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.