MMsINC Database Search


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MMsINC code: MMs00454238

Type: Neutral
Formula: C₁₂H₉ClFNO₂

SMILES:

Clc1nc2c(cccc2)c(F)c1C(OCC)=O

InChI:

InChI=1/C12H9ClFNO2/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)15-11(9)13/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0663 kcal/mol

Physical Properties
Molecular Weight: 253.66 g/mol	logS: -4.02289	SlogP: 3.204	Reactive groups: 0

Topological Properties
Globularity: 0.0485659	Sterimol/B1: 2.15416	Sterimol/B2: 3.57127	Sterimol/B3: 4.74965
Sterimol/B4: 5.52638	Sterimol/L: 14.467

Surface and Volume Properties
Accessible surface: 450.188	Positive charged surface: 218.067	Negative charged surface: 226.996	Volume: 213.125
Hydrophobic surface: 362.585	Hydrophilic surface: 87.603

Pharmacophoric Properties
Hydrogen bond donors: 0	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.