MMsINC Database Search


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MMsINC code: MMs02155552

Type: Neutral
Formula: C₂₁H₁₈F₃NO₃

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(NC(=O)c1ccc(cc1)C(C)(C)C)c2)=O

InChI:

InChI=1/C21H18F3NO3/c1-20(2,3)13-6-4-12(5-7-13)19(27)25-14-8-9-15-16(21(22,23)24)11-18(26)28-17(15)10-14/h4-11H,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.372 kcal/mol

Physical Properties
Molecular Weight: 389.373 g/mol	logS: -7.85315	SlogP: 5.521	Reactive groups: 0

Topological Properties
Globularity: 0.0253888	Sterimol/B1: 2.47642	Sterimol/B2: 4.05194	Sterimol/B3: 4.38644
Sterimol/B4: 5.10533	Sterimol/L: 19.0409

Surface and Volume Properties
Accessible surface: 608.885	Positive charged surface: 291.777	Negative charged surface: 317.108	Volume: 340.875
Hydrophobic surface: 361.975	Hydrophilic surface: 246.91

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.