MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03040547

Type: Neutral
Formula: C₁₈H₁₄ClFN₂O₂

SMILES:

Clc1cccc(F)c1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H14ClFN2O2/c19-11-5-3-6-12(20)15(11)17-16-10(8-14(22-17)18(23)24)9-4-1-2-7-13(9)21-16/h1-7,14,17,21-22H,8H2,(H,23,24)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9138 kcal/mol

Physical Properties
Molecular Weight: 344.773 g/mol	logS: -4.54508	SlogP: 3.74417	Reactive groups: 0

Topological Properties
Globularity: 0.137012	Sterimol/B1: 3.76999	Sterimol/B2: 3.81769	Sterimol/B3: 4.36599
Sterimol/B4: 8.69873	Sterimol/L: 13.5574

Surface and Volume Properties
Accessible surface: 530.373	Positive charged surface: 274.017	Negative charged surface: 251.363	Volume: 296.125
Hydrophobic surface: 412.404	Hydrophilic surface: 117.969

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.