MMsINC Database Search


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

MMsINC code: MMs00621513

Type: Neutral
Formula: C₁₇H₁₁ClO₄

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)C)c2)C1=O

InChI:

InChI=1/C17H11ClO4/c1-10(19)22-11-6-7-13-16(8-11)21-9-14(17(13)20)12-4-2-3-5-15(12)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1087 kcal/mol

Physical Properties
Molecular Weight: 314.724 g/mol	logS: -5.34709	SlogP: 3.8815	Reactive groups: 1

Topological Properties
Globularity: 0.0391545	Sterimol/B1: 2.99485	Sterimol/B2: 3.30646	Sterimol/B3: 4.02203
Sterimol/B4: 4.3292	Sterimol/L: 17.351

Surface and Volume Properties
Accessible surface: 528.201	Positive charged surface: 252.912	Negative charged surface: 275.289	Volume: 276
Hydrophobic surface: 458.214	Hydrophilic surface: 69.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.