MMsINC Database Search


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

MMsINC code: MMs02353661

Type: Neutral
Formula: C₁₉H₁₃ClO₂

SMILES:

Clc1ccc(cc1)\C=C(\C(O)=O)/c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H13ClO2/c20-15-10-8-13(9-11-15)12-18(19(21)22)17-7-3-5-14-4-1-2-6-16(14)17/h1-12H,(H,21,22)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4804 kcal/mol

Physical Properties
Molecular Weight: 308.764 g/mol	logS: -6.24976	SlogP: 5.1184	Reactive groups: 0

Topological Properties
Globularity: 0.107719	Sterimol/B1: 2.94523	Sterimol/B2: 3.61031	Sterimol/B3: 4.71697
Sterimol/B4: 7.02183	Sterimol/L: 16.0726

Surface and Volume Properties
Accessible surface: 531.263	Positive charged surface: 257.025	Negative charged surface: 266.34	Volume: 287.875
Hydrophobic surface: 467.457	Hydrophilic surface: 63.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02353662
NCID-ZINC01730813