MMsINC Database Search


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

MMsINC code: MMs01928334

Type: Neutral
Formula: C₂₁H₁₈ClFO₅

SMILES:

Clc1cccc(F)c1\C=C/1\Oc2c(ccc(OCC(OC(C)(C)C)=O)c2)C\1=O

InChI:

InChI=1/C21H18ClFO5/c1-21(2,3)28-19(24)11-26-12-7-8-13-17(9-12)27-18(20(13)25)10-14-15(22)5-4-6-16(14)23/h4-10H,11H2,1-3H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.012 kcal/mol

Physical Properties
Molecular Weight: 404.821 g/mol	logS: -7.01794	SlogP: 4.8158	Reactive groups: 1

Topological Properties
Globularity: 0.0281418	Sterimol/B1: 3.01181	Sterimol/B2: 3.57674	Sterimol/B3: 4.83592
Sterimol/B4: 6.93414	Sterimol/L: 19.9747

Surface and Volume Properties
Accessible surface: 663.227	Positive charged surface: 362.263	Negative charged surface: 300.964	Volume: 356.125
Hydrophobic surface: 528.978	Hydrophilic surface: 134.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.