MMsINC Database Search


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MMsINC code: MMs01280171

Type: Neutral
Formula: C₁₃H₁₂ClFN₂O₃

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)NCCO

InChI:

InChI=1/C13H12ClFN2O3/c1-7-10(13(19)16-5-6-18)12(17-20-7)11-8(14)3-2-4-9(11)15/h2-4,18H,5-6H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1513 kcal/mol

Physical Properties
Molecular Weight: 298.701 g/mol	logS: -3.71266	SlogP: 2.16462	Reactive groups: 0

Topological Properties
Globularity: 0.192895	Sterimol/B1: 2.56032	Sterimol/B2: 3.66729	Sterimol/B3: 4.81607
Sterimol/B4: 8.31995	Sterimol/L: 11.7861

Surface and Volume Properties
Accessible surface: 506.058	Positive charged surface: 268.222	Negative charged surface: 237.836	Volume: 252.75
Hydrophobic surface: 406.68	Hydrophilic surface: 99.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.