MMsINC Database Search


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MMsINC code: MMs01343094

Type: Neutral
Formula: C₂₂H₁₇F₂NO₅

SMILES:

FC(F)Oc1ccc(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)cc1

InChI:

InChI=1/C22H17F2NO5/c23-22(24)30-19-12-8-16(9-13-19)25-20(26)14-28-21(27)15-6-10-18(11-7-15)29-17-4-2-1-3-5-17/h1-13,22H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.611 kcal/mol

Physical Properties
Molecular Weight: 413.376 g/mol	logS: -5.68	SlogP: 5.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0251232	Sterimol/B1: 2.80957	Sterimol/B2: 2.86727	Sterimol/B3: 4.84442
Sterimol/B4: 6.40527	Sterimol/L: 22.6499

Surface and Volume Properties
Accessible surface: 687.534	Positive charged surface: 369.731	Negative charged surface: 317.803	Volume: 362.25
Hydrophobic surface: 515.767	Hydrophilic surface: 171.767

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.