MMsINC Database Search


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

MMsINC code: MMs03932653

Type: Neutral
Formula: C₁₁H₉ClO₃

SMILES:

ClC(C)C1=CC(Oc2c1ccc(O)c2)=O

InChI:

InChI=1/C11H9ClO3/c1-6(12)9-5-11(14)15-10-4-7(13)2-3-8(9)10/h2-6,13H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3962 kcal/mol

Physical Properties
Molecular Weight: 224.643 g/mol	logS: -3.51113	SlogP: 2.7418	Reactive groups: 0

Topological Properties
Globularity: 0.0650431	Sterimol/B1: 2.29158	Sterimol/B2: 2.34851	Sterimol/B3: 3.58821
Sterimol/B4: 7.21072	Sterimol/L: 11.947

Surface and Volume Properties
Accessible surface: 389.86	Positive charged surface: 186.792	Negative charged surface: 203.068	Volume: 192.75
Hydrophobic surface: 197.353	Hydrophilic surface: 192.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.