MMsINC Database Search


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MMsINC code: MMs03217141

Type: Ionized
Formula: C₁₄H₈ClF₃NO₃-

SMILES:

Clc1cc(ccc1Oc1cc(C(=O)[O-])c(N)cc1)C(F)(F)F

InChI:

InChI=1/C14H9ClF3NO3/c15-10-5-7(14(16,17)18)1-4-12(10)22-8-2-3-11(19)9(6-8)13(20)21/h1-6H,19H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4199 kcal/mol

Physical Properties
Molecular Weight: 330.669 g/mol	logS: -4.90916	SlogP: 3.4083	Reactive groups: 0

Topological Properties
Globularity: 0.0988145	Sterimol/B1: 2.45748	Sterimol/B2: 3.55985	Sterimol/B3: 5.22807
Sterimol/B4: 5.23687	Sterimol/L: 14.4427

Surface and Volume Properties
Accessible surface: 501.987	Positive charged surface: 179.399	Negative charged surface: 322.588	Volume: 255.875
Hydrophobic surface: 270.102	Hydrophilic surface: 231.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03217140
PUBCHEM-ZINC05161689