MMsINC Database Search


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MMsINC code: MMs02138808

Type: Ionized
Formula: C₁₄H₆Cl₂F₂NO₃-

SMILES:

Clc1cc(Cl)cc(\C=N\c2ccc(F)c(C(=O)[O-])c2F)c1O

InChI:

InChI=1/C14H7Cl2F2NO3/c15-7-3-6(13(20)8(16)4-7)5-19-10-2-1-9(17)11(12(10)18)14(21)22/h1-5,20H,(H,21,22)/p-1/b19-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9489 kcal/mol

Physical Properties
Molecular Weight: 345.108 g/mol	logS: -5.23606	SlogP: 3.0913	Reactive groups: 0

Topological Properties
Globularity: 0.0542432	Sterimol/B1: 2.57966	Sterimol/B2: 2.66219	Sterimol/B3: 4.17364
Sterimol/B4: 6.30891	Sterimol/L: 14.5364

Surface and Volume Properties
Accessible surface: 516.486	Positive charged surface: 167.779	Negative charged surface: 348.708	Volume: 260.625
Hydrophobic surface: 393.53	Hydrophilic surface: 122.956

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

MMs02138807
MAYBRIDGE-ZINC00138162