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MMsINC code: MMs02116251

Type: Ionized
Formula: C₁₈H₁₃F₃NO₃-

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)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1995 kcal/mol

Physical Properties
Molecular Weight: 348.3 g/mol	logS: -4.51008	SlogP: 3.2159	Reactive groups: 0

Topological Properties
Globularity: 0.181524	Sterimol/B1: 2.96068	Sterimol/B2: 3.04366	Sterimol/B3: 5.18569
Sterimol/B4: 7.61336	Sterimol/L: 14.203

Surface and Volume Properties
Accessible surface: 541.55	Positive charged surface: 219.393	Negative charged surface: 322.156	Volume: 294.125
Hydrophobic surface: 319.649	Hydrophilic surface: 221.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02116250
KEYORGANICS-ZINC04014652