MMsINC Database Search


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

MMsINC code: MMs01489226

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₄

SMILES:

Clc1cc(F)ccc1NC(=O)C(OC(=O)c1cc(NC(=O)C)ccc1)C

InChI:

InChI=1/C18H16ClFN2O4/c1-10(17(24)22-16-7-6-13(20)9-15(16)19)26-18(25)12-4-3-5-14(8-12)21-11(2)23/h3-10H,1-2H3,(H,21,23)(H,22,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6806 kcal/mol

Physical Properties
Molecular Weight: 378.787 g/mol	logS: -5.32897	SlogP: 3.6215	Reactive groups: 0

Topological Properties
Globularity: 0.0484453	Sterimol/B1: 2.33451	Sterimol/B2: 2.52369	Sterimol/B3: 5.58135
Sterimol/B4: 6.82201	Sterimol/L: 19.5135

Surface and Volume Properties
Accessible surface: 633.73	Positive charged surface: 318.63	Negative charged surface: 315.1	Volume: 329.25
Hydrophobic surface: 494.302	Hydrophilic surface: 139.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.