MMsINC Database Search


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MMsINC code: MMs01315470

Type: Neutral
Formula: C₁₉H₁₆F₃NO₆

SMILES:

FC(F)(F)Oc1ccc(cc1)C(OCC(=O)NCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H16F3NO6/c1-27-17(25)13-4-2-12(3-5-13)10-23-16(24)11-28-18(26)14-6-8-15(9-7-14)29-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8477 kcal/mol

Physical Properties
Molecular Weight: 411.332 g/mol	logS: -5.27814	SlogP: 3.5313	Reactive groups: 0

Topological Properties
Globularity: 0.0218115	Sterimol/B1: 2.84946	Sterimol/B2: 3.72614	Sterimol/B3: 4.46387
Sterimol/B4: 4.50591	Sterimol/L: 23.6968

Surface and Volume Properties
Accessible surface: 672.044	Positive charged surface: 364.056	Negative charged surface: 307.987	Volume: 344
Hydrophobic surface: 421.113	Hydrophilic surface: 250.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.