MMsINC Database Search


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

MMsINC code: MMs03962369

Type: Neutral
Formula: C₁₈H₁₁ClFN₃O₅

SMILES:

Clc1ccc(N\C=C/2\C(=O)N(c3ccc(F)cc3)C(=O)NC\2=O)cc1C(O)=O

InChI:

InChI=1/C18H11ClFN3O5/c19-14-6-3-10(7-12(14)17(26)27)21-8-13-15(24)22-18(28)23(16(13)25)11-4-1-9(20)2-5-11/h1-8,21H,(H,26,27)(H,22,24,28)/b13-8+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1199 kcal/mol

Physical Properties
Molecular Weight: 403.753 g/mol	logS: -5.11729	SlogP: 2.7561	Reactive groups: 0

Topological Properties
Globularity: 0.0270745	Sterimol/B1: 2.37233	Sterimol/B2: 4.64178	Sterimol/B3: 4.84583
Sterimol/B4: 4.96867	Sterimol/L: 18.9196

Surface and Volume Properties
Accessible surface: 597.627	Positive charged surface: 272.307	Negative charged surface: 325.32	Volume: 321.5
Hydrophobic surface: 370.36	Hydrophilic surface: 227.267

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03962372
VITASM-ZINC04738553