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NCID-ZINC01574267

MMsINC code: MMs02233500

Type: Ionized
Formula: C₂₀H₂₁ClFN₂O₃-

SMILES:

ClCCN(CCF)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H22ClFN2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0347 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.85 g/mol	logS: -4.63305	SlogP: 1.79227	Reactive groups: 1

Topological Properties
Globularity: 0.20278	Sterimol/B1: 2.50043	Sterimol/B2: 4.76218	Sterimol/B3: 5.19897
Sterimol/B4: 10.4179	Sterimol/L: 13.5909

Surface and Volume Properties
Accessible surface: 646.297	Positive charged surface: 339.22	Negative charged surface: 307.077	Volume: 362.25
Hydrophobic surface: 417.333	Hydrophilic surface: 228.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02233499
NCID-ZINC01574267