MMsINC Database Search


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MMsINC code: MMs01074975

Type: Neutral
Formula: C₁₂H₉ClFNO₃

SMILES:

Clc1cc2NC=C(C(OCC)=O)C(=O)c2cc1F

InChI:

InChI=1/C12H9ClFNO3/c1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16/h3-5H,2H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0825 kcal/mol

Physical Properties
Molecular Weight: 269.659 g/mol	logS: -3.6819	SlogP: 2.5343	Reactive groups: 1

Topological Properties
Globularity: 0.00986316	Sterimol/B1: 2.37457	Sterimol/B2: 2.37591	Sterimol/B3: 3.23618
Sterimol/B4: 5.65736	Sterimol/L: 15.6082

Surface and Volume Properties
Accessible surface: 456.283	Positive charged surface: 235.408	Negative charged surface: 220.875	Volume: 221.5
Hydrophobic surface: 343.117	Hydrophilic surface: 113.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.