MMsINC Database Search


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

MMsINC code: MMs01236814

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2)c1C

InChI:

InChI=1/C18H18ClNO5/c1-11-13(19)5-4-6-14(11)20-17(21)10-25-18(22)12-7-8-15(23-2)16(9-12)24-3/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.483 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.75856	SlogP: 3.46112	Reactive groups: 0

Topological Properties
Globularity: 0.0161942	Sterimol/B1: 2.4163	Sterimol/B2: 2.82743	Sterimol/B3: 3.64563
Sterimol/B4: 6.68526	Sterimol/L: 19.0111

Surface and Volume Properties
Accessible surface: 625.815	Positive charged surface: 398.134	Negative charged surface: 227.68	Volume: 329.625
Hydrophobic surface: 534.843	Hydrophilic surface: 90.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.