MMsINC Database Search


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MMsINC code: MMs00103892

Type: Neutral
Formula: C₁₂H₁₀FNO₃

SMILES:

Fc1ccccc1C1NC(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C12H10FNO3/c1-6(15)9-10(14-12(17)11(9)16)7-4-2-3-5-8(7)13/h2-5,9-10H,1H3,(H,14,17)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9953 kcal/mol

Physical Properties
Molecular Weight: 235.214 g/mol	logS: -2.40137	SlogP: 0.8664	Reactive groups: 0

Topological Properties
Globularity: 0.134555	Sterimol/B1: 2.4317	Sterimol/B2: 2.72476	Sterimol/B3: 3.81056
Sterimol/B4: 7.13735	Sterimol/L: 11.6171

Surface and Volume Properties
Accessible surface: 411.053	Positive charged surface: 199.116	Negative charged surface: 211.937	Volume: 203.625
Hydrophobic surface: 269.861	Hydrophilic surface: 141.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00103893
ASINEX-ZINC00268571