MMsINC Database Search


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MMsINC code: MMs00441970

Type: Neutral
Formula: C₁₂H₁₁FN₂O₃

SMILES:

Fc1ccc(cc1)-c1nc(on1)CCCC(O)=O

InChI:

InChI=1/C12H11FN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4999 kcal/mol

Physical Properties
Molecular Weight: 250.229 g/mol	logS: -3.59327	SlogP: 2.28297	Reactive groups: 0

Topological Properties
Globularity: 0.0462461	Sterimol/B1: 2.89556	Sterimol/B2: 3.07137	Sterimol/B3: 3.9065
Sterimol/B4: 5.07047	Sterimol/L: 16.2923

Surface and Volume Properties
Accessible surface: 465.643	Positive charged surface: 261.472	Negative charged surface: 204.171	Volume: 218.375
Hydrophobic surface: 320.358	Hydrophilic surface: 145.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00441971
ASINEX-ZINC06674404