MMsINC Database Search


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

MMsINC code: MMs01343219

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)c1cc(oc1C)C

InChI:

InChI=1/C15H13ClO4/c1-9-6-13(10(2)20-9)15(18)19-8-14(17)11-4-3-5-12(16)7-11/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7542 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -4.82558	SlogP: 3.58954	Reactive groups: 0

Topological Properties
Globularity: 0.00807338	Sterimol/B1: 2.32667	Sterimol/B2: 2.51184	Sterimol/B3: 2.512
Sterimol/B4: 6.86313	Sterimol/L: 16.6372

Surface and Volume Properties
Accessible surface: 536.633	Positive charged surface: 259.836	Negative charged surface: 276.796	Volume: 267.75
Hydrophobic surface: 458.011	Hydrophilic surface: 78.622

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.