MMsINC Database Search


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

MMsINC code: MMs01329219

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)c1cc(OC)c(OC)c(OC)c1)=O

InChI:

InChI=1/C18H18ClNO6/c1-23-15-6-10(7-16(24-2)17(15)25-3)14(21)9-26-18(22)12-5-4-11(19)8-13(12)20/h4-8H,9,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.796 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.47217	SlogP: 2.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0129916	Sterimol/B1: 2.15299	Sterimol/B2: 2.34564	Sterimol/B3: 3.22881
Sterimol/B4: 9.42431	Sterimol/L: 19.6415

Surface and Volume Properties
Accessible surface: 637.154	Positive charged surface: 430.267	Negative charged surface: 206.888	Volume: 333.75
Hydrophobic surface: 503.551	Hydrophilic surface: 133.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.