MMsINC Database Search


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MMsINC code: MMs01372525

Type: Neutral
Formula: C₁₉H₁₈F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C(OC(=O)c2cc(ccc2C)C)C)ccc1

InChI:

InChI=1/C19H18F3NO3/c1-11-7-8-12(2)16(9-11)18(25)26-13(3)17(24)23-15-6-4-5-14(10-15)19(20,21)22/h4-10,13H,1-3H3,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.091 kcal/mol

Physical Properties
Molecular Weight: 365.351 g/mol	logS: -6.09464	SlogP: 4.81774	Reactive groups: 0

Topological Properties
Globularity: 0.0564868	Sterimol/B1: 2.20901	Sterimol/B2: 2.92315	Sterimol/B3: 4.69617
Sterimol/B4: 7.56119	Sterimol/L: 18.0213

Surface and Volume Properties
Accessible surface: 621.55	Positive charged surface: 309.913	Negative charged surface: 311.637	Volume: 323.625
Hydrophobic surface: 444.416	Hydrophilic surface: 177.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.