MMsINC Database Search


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MMsINC code: MMs03369958

Type: Ionized
Formula: C₁₀H₁₀Cl₂F₃NO

SMILES:

Clc1cc(Cl)ccc1C[NH2+]CC([O-])C(F)(F)F

InChI:

InChI=1/C10H9Cl2F3NO/c11-7-2-1-6(8(12)3-7)4-16-5-9(17)10(13,14)15/h1-3,9,16H,4-5H2/q-1/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9684 kcal/mol

Physical Properties
Molecular Weight: 288.096 g/mol	logS: -3.52154	SlogP: 3.1045	Reactive groups: 0

Topological Properties
Globularity: 0.06471	Sterimol/B1: 2.76686	Sterimol/B2: 2.80496	Sterimol/B3: 3.64031
Sterimol/B4: 5.5098	Sterimol/L: 14.7053

Surface and Volume Properties
Accessible surface: 448.93	Positive charged surface: 158.841	Negative charged surface: 290.088	Volume: 219.75
Hydrophobic surface: 302.342	Hydrophilic surface: 146.588

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

search links for this molecule:

Parent related molecule:

MMs03369957
PUBCHEM-ZINC05749452