MMsINC Database Search


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MMsINC code: MMs00337114

Type: Neutral
Formula: C₁₂H₁₀FNO₃

SMILES:

Fc1cc(ccc1)C1NC(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C12H10FNO3/c1-6(15)9-10(14-12(17)11(9)16)7-3-2-4-8(13)5-7/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)=32.9141 kcal/mol

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

Topological Properties
Globularity: 0.165151	Sterimol/B1: 2.40584	Sterimol/B2: 2.58775	Sterimol/B3: 3.90424
Sterimol/B4: 7.11806	Sterimol/L: 11.6109

Surface and Volume Properties
Accessible surface: 415.317	Positive charged surface: 196.688	Negative charged surface: 218.629	Volume: 204.125
Hydrophobic surface: 272.113	Hydrophilic surface: 143.204

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

MMs00337116
ASINEX-ZINC04453220