MMsINC Database Search


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

MMsINC code: MMs01231473

Type: Neutral
Formula: C₁₁H₉ClO₂

SMILES:

ClCC1=CC(Oc2c1ccc(c2)C)=O

InChI:

InChI=1/C11H9ClO2/c1-7-2-3-9-8(6-12)5-11(13)14-10(9)4-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7733 kcal/mol

Physical Properties
Molecular Weight: 208.644 g/mol	logS: -4.01979	SlogP: 2.53622	Reactive groups: 1

Topological Properties
Globularity: 0.0198971	Sterimol/B1: 2.3773	Sterimol/B2: 2.5121	Sterimol/B3: 3.80237
Sterimol/B4: 4.97003	Sterimol/L: 12.2602

Surface and Volume Properties
Accessible surface: 390.133	Positive charged surface: 182.447	Negative charged surface: 207.685	Volume: 188.25
Hydrophobic surface: 251.672	Hydrophilic surface: 138.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.