MMsINC Database Search


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MMsINC code: MMs01544698

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₅

SMILES:

FC(F)Oc1ccc(cc1)C1(NC(=O)N(Cc2cc3OCOc3cc2)C1=O)C

InChI:

InChI=1/C19H16F2N2O5/c1-19(12-3-5-13(6-4-12)28-17(20)21)16(24)23(18(25)22-19)9-11-2-7-14-15(8-11)27-10-26-14/h2-8,17H,9-10H2,1H3,(H,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3505 kcal/mol

Physical Properties
Molecular Weight: 390.342 g/mol	logS: -3.98685	SlogP: 3.9817	Reactive groups: 0

Topological Properties
Globularity: 0.157968	Sterimol/B1: 2.43818	Sterimol/B2: 2.824	Sterimol/B3: 5.08386
Sterimol/B4: 9.21958	Sterimol/L: 12.9396

Surface and Volume Properties
Accessible surface: 588.735	Positive charged surface: 342.503	Negative charged surface: 246.232	Volume: 330.5
Hydrophobic surface: 347.798	Hydrophilic surface: 240.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.