MMsINC Database Search


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MMsINC code: MMs01742252

Type: Neutral
Formula: C₁₆H₁₃F₂NO₄

SMILES:

Fc1cc(NC2OC(=O)c3c2ccc(OC)c3OC)ccc1F

InChI:

InChI=1/C16H13F2NO4/c1-21-12-6-4-9-13(14(12)22-2)16(20)23-15(9)19-8-3-5-10(17)11(18)7-8/h3-7,15,19H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7012 kcal/mol

Physical Properties
Molecular Weight: 321.279 g/mol	logS: -4.05126	SlogP: 3.3586	Reactive groups: 0

Topological Properties
Globularity: 0.050417	Sterimol/B1: 2.21503	Sterimol/B2: 3.18545	Sterimol/B3: 3.5164
Sterimol/B4: 7.26257	Sterimol/L: 16.0529

Surface and Volume Properties
Accessible surface: 526.846	Positive charged surface: 325.971	Negative charged surface: 200.875	Volume: 274.125
Hydrophobic surface: 437.744	Hydrophilic surface: 89.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.