MMsINC Database Search


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

MMsINC code: MMs01875573

Type: Neutral
Formula: C₁₈H₁₅ClO₅

SMILES:

Clc1cc(c2OCOCc2c1)\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C18H15ClO5/c1-22-14-3-4-15(17(21)8-14)16(20)5-2-11-6-13(19)7-12-9-23-10-24-18(11)12/h2-8,21H,9-10H2,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3621 kcal/mol

Physical Properties
Molecular Weight: 346.766 g/mol	logS: -4.40715	SlogP: 4.0832	Reactive groups: 1

Topological Properties
Globularity: 0.00760618	Sterimol/B1: 2.39543	Sterimol/B2: 2.70544	Sterimol/B3: 4.62065
Sterimol/B4: 6.66564	Sterimol/L: 17.4324

Surface and Volume Properties
Accessible surface: 583.886	Positive charged surface: 344.413	Negative charged surface: 239.473	Volume: 306.375
Hydrophobic surface: 445.391	Hydrophilic surface: 138.495

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.