MMsINC Database Search


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

MMsINC code: MMs00644893

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1cc(C=O)c(OC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C15H11ClO3/c16-13-6-7-14(12(9-13)10-17)19-15(18)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.929 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.30081	SlogP: 3.30057	Reactive groups: 1

Topological Properties
Globularity: 0.0950642	Sterimol/B1: 2.72775	Sterimol/B2: 3.98199	Sterimol/B3: 4.83209
Sterimol/B4: 5.04331	Sterimol/L: 14.9753

Surface and Volume Properties
Accessible surface: 493.388	Positive charged surface: 238.296	Negative charged surface: 255.092	Volume: 250
Hydrophobic surface: 412.55	Hydrophilic surface: 80.838

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.