MMsINC Database Search


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MMsINC code: MMs03115916

Type: Neutral
Formula: C₂₀H₁₃F₄NO₄

SMILES:

Fc1c(F)c(F)c2c(C3C=CC2CC3(OC(=O)c2ccc([N+](=O)[O-])cc2)C)c1F

InChI:

InChI=1/C20H13F4NO4/c1-20(29-19(26)9-2-5-11(6-3-9)25(27)28)8-10-4-7-12(20)14-13(10)15(21)17(23)18(24)16(14)22/h2-7,10,12H,8H2,1H3/t10-,12-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.449 kcal/mol

Physical Properties
Molecular Weight: 407.319 g/mol	logS: -6.68276	SlogP: 4.9076	Reactive groups: 0

Topological Properties
Globularity: 0.136932	Sterimol/B1: 2.06574	Sterimol/B2: 3.04491	Sterimol/B3: 5.24299
Sterimol/B4: 8.69349	Sterimol/L: 15.4994

Surface and Volume Properties
Accessible surface: 574.852	Positive charged surface: 252.441	Negative charged surface: 322.411	Volume: 321.75
Hydrophobic surface: 436.136	Hydrophilic surface: 138.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.