MMsINC Database Search


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

MMsINC code: MMs01767967

Type: Neutral
Formula: C₂₂H₁₃ClO₄

SMILES:

Clc1ccccc1C(Oc1cc2OC=C(C(=O)c2cc1)c1ccccc1)=O

InChI:

InChI=1/C22H13ClO4/c23-19-9-5-4-8-16(19)22(25)27-15-10-11-17-20(12-15)26-13-18(21(17)24)14-6-2-1-3-7-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.346 kcal/mol

Physical Properties
Molecular Weight: 376.795 g/mol	logS: -7.10763	SlogP: 5.1754	Reactive groups: 1

Topological Properties
Globularity: 0.0249727	Sterimol/B1: 3.12091	Sterimol/B2: 3.776	Sterimol/B3: 3.98305
Sterimol/B4: 4.61118	Sterimol/L: 20.4816

Surface and Volume Properties
Accessible surface: 615.46	Positive charged surface: 294.667	Negative charged surface: 320.794	Volume: 337.75
Hydrophobic surface: 562.325	Hydrophilic surface: 53.135

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.