MMsINC Database Search


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MMsINC code: MMs02116250

Type: Neutral
Formula: C₁₈H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)C(N1Cc2c(cccc2)C1=O)CC(O)=O

InChI:

InChI=1/C18H14F3NO3/c19-18(20,21)13-7-5-11(6-8-13)15(9-16(23)24)22-10-12-3-1-2-4-14(12)17(22)25/h1-8,15H,9-10H2,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9671 kcal/mol

Physical Properties
Molecular Weight: 349.308 g/mol	logS: -4.24963	SlogP: 4.5506	Reactive groups: 0

Topological Properties
Globularity: 0.161756	Sterimol/B1: 2.44641	Sterimol/B2: 3.13601	Sterimol/B3: 4.79844
Sterimol/B4: 8.51313	Sterimol/L: 14.7818

Surface and Volume Properties
Accessible surface: 549.405	Positive charged surface: 249.333	Negative charged surface: 300.071	Volume: 294.5
Hydrophobic surface: 325.076	Hydrophilic surface: 224.329

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02116251
KEYORGANICS-ZINC04014652