MMsINC Database Search


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MMsINC code: MMs03362979

Type: Neutral
Formula: C₉H₇F₂NO₃

SMILES:

Fc1cc(ccc1F)C(=O)NCC(O)=O

InChI:

InChI=1/C9H7F2NO3/c10-6-2-1-5(3-7(6)11)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7367 kcal/mol

Physical Properties
Molecular Weight: 215.155 g/mol	logS: -2.11681	SlogP: 0.7792	Reactive groups: 0

Topological Properties
Globularity: 0.00781139	Sterimol/B1: 2.374	Sterimol/B2: 2.3761	Sterimol/B3: 2.62436
Sterimol/B4: 5.58073	Sterimol/L: 13.333

Surface and Volume Properties
Accessible surface: 381.679	Positive charged surface: 186.184	Negative charged surface: 195.495	Volume: 171.625
Hydrophobic surface: 234.855	Hydrophilic surface: 146.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03362980
PUBCHEM-ZINC05730975