MMsINC Database Search


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

MMsINC code: MMs03419947

Type: Neutral
Formula: C₁₉H₁₈ClNO₇

SMILES:

Clc1cc(cc(NC(=O)C)c1Oc1cc(cc(OC)c1O)C=O)CC(OC)=O

InChI:

InChI=1/C19H18ClNO7/c1-10(23)21-14-5-11(8-17(24)27-3)4-13(20)19(14)28-16-7-12(9-22)6-15(26-2)18(16)25/h4-7,9,25H,8H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.089 kcal/mol

Physical Properties
Molecular Weight: 407.806 g/mol	logS: -4.24907	SlogP: 3.33287	Reactive groups: 1

Topological Properties
Globularity: 0.103271	Sterimol/B1: 2.08299	Sterimol/B2: 4.72098	Sterimol/B3: 4.97086
Sterimol/B4: 9.28705	Sterimol/L: 19.1452

Surface and Volume Properties
Accessible surface: 659.588	Positive charged surface: 434.24	Negative charged surface: 225.348	Volume: 353.375
Hydrophobic surface: 466.719	Hydrophilic surface: 192.869

Pharmacophoric Properties
Hydrogen bond donors: 2	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.