MMsINC Database Search


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MMsINC code: MMs00044560

Type: Neutral
Formula: C₁₁H₇FO₃

SMILES:

Fc1ccccc1-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H7FO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3512 kcal/mol

Physical Properties
Molecular Weight: 206.172 g/mol	logS: -3.79601	SlogP: 2.7839	Reactive groups: 0

Topological Properties
Globularity: 0.0478636	Sterimol/B1: 2.097	Sterimol/B2: 3.07905	Sterimol/B3: 3.36598
Sterimol/B4: 4.53467	Sterimol/L: 12.9565

Surface and Volume Properties
Accessible surface: 393.381	Positive charged surface: 195.803	Negative charged surface: 197.578	Volume: 178.375
Hydrophobic surface: 282.376	Hydrophilic surface: 111.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00044561
APOLLO-ZINC00157137