MMsINC Database Search


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

MMsINC code: MMs02091394

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1cc(ccc1)C1=Cc2c(OC1=O)cc(OC)cc2

InChI:

InChI=1/C16H11ClO3/c1-19-13-6-5-11-8-14(16(18)20-15(11)9-13)10-3-2-4-12(17)7-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5516 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.33316	SlogP: 3.8082	Reactive groups: 0

Topological Properties
Globularity: 0.0375419	Sterimol/B1: 2.95785	Sterimol/B2: 3.54873	Sterimol/B3: 4.22745
Sterimol/B4: 4.26737	Sterimol/L: 16.4489

Surface and Volume Properties
Accessible surface: 503.398	Positive charged surface: 260.212	Negative charged surface: 243.186	Volume: 257.25
Hydrophobic surface: 436.09	Hydrophilic surface: 67.308

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.