MMsINC Database Search


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MMsINC code: MMs02660850

Type: Neutral
Formula: C₁₈H₁₄F₃NO₂

SMILES:

FC(F)(F)c1cc(-n2c3c(cc(O)cc3)c(C(=O)C)c2C)ccc1

InChI:

InChI=1/C18H14F3NO2/c1-10-17(11(2)23)15-9-14(24)6-7-16(15)22(10)13-5-3-4-12(8-13)18(19,20)21/h3-9,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.543 kcal/mol

Physical Properties
Molecular Weight: 333.309 g/mol	logS: -4.71291	SlogP: 5.17742	Reactive groups: 0

Topological Properties
Globularity: 0.108337	Sterimol/B1: 2.09594	Sterimol/B2: 3.42235	Sterimol/B3: 4.40072
Sterimol/B4: 8.38473	Sterimol/L: 13.9735

Surface and Volume Properties
Accessible surface: 538.829	Positive charged surface: 242.723	Negative charged surface: 291.639	Volume: 289.375
Hydrophobic surface: 346.068	Hydrophilic surface: 192.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.