MMsINC Database Search


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MMsINC code: MMs00059140

Type: Neutral
Formula: C₉H₇F₃O₃

SMILES:

Fc1ccc(cc1)C(F)(F)C(O)C(O)=O

InChI:

InChI=1/C9H7F3O3/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4,7,13H,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8562 kcal/mol

Physical Properties
Molecular Weight: 220.146 g/mol	logS: -2.15006	SlogP: 1.6745	Reactive groups: 1

Topological Properties
Globularity: 0.0728121	Sterimol/B1: 2.42762	Sterimol/B2: 3.02508	Sterimol/B3: 3.07685
Sterimol/B4: 4.84456	Sterimol/L: 12.1508

Surface and Volume Properties
Accessible surface: 363.653	Positive charged surface: 160.222	Negative charged surface: 203.431	Volume: 168.125
Hydrophobic surface: 193.188	Hydrophilic surface: 170.465

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00059141
APOLLO-ZINC04334624