MMsINC Database Search


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MMsINC code: MMs02122838

Type: Neutral
Formula: C₁₃H₁₀ClFN₂O₄

SMILES:

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

InChI:

InChI=1/C13H10ClFN2O4/c1-6-10(13(20)16-5-9(18)19)12(17-21-6)11-7(14)3-2-4-8(11)15/h2-4H,5H2,1H3,(H,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7035 kcal/mol

Physical Properties
Molecular Weight: 312.684 g/mol	logS: -3.91104	SlogP: 2.25692	Reactive groups: 0

Topological Properties
Globularity: 0.185493	Sterimol/B1: 2.55468	Sterimol/B2: 3.65343	Sterimol/B3: 4.6597
Sterimol/B4: 8.90863	Sterimol/L: 11.3952

Surface and Volume Properties
Accessible surface: 506.638	Positive charged surface: 235.751	Negative charged surface: 270.887	Volume: 250.875
Hydrophobic surface: 349.721	Hydrophilic surface: 156.917

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02122839
KEYORGANICS-ZINC04105079