MMsINC Database Search


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

MMsINC code: MMs01716915

Type: Neutral
Formula: C₁₉H₁₃ClO₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C19H13ClO3/c20-17-4-2-1-3-16(17)19-12-10-15(23-19)9-11-18(22)13-5-7-14(21)8-6-13/h1-12,21H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4554 kcal/mol

Physical Properties
Molecular Weight: 324.763 g/mol	logS: -6.4826	SlogP: 5.2017	Reactive groups: 1

Topological Properties
Globularity: 0.0248482	Sterimol/B1: 2.19362	Sterimol/B2: 3.41649	Sterimol/B3: 5.02984
Sterimol/B4: 6.73064	Sterimol/L: 16.5823

Surface and Volume Properties
Accessible surface: 568.79	Positive charged surface: 270.815	Negative charged surface: 297.975	Volume: 298.375
Hydrophobic surface: 479.591	Hydrophilic surface: 89.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.