MMsINC Database Search


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

MMsINC code: MMs02304699

Type: Neutral
Formula: C₁₀H₉ClO₂

SMILES:

Clc1ccc(cc1)\C=C(\C(O)=O)/C

InChI:

InChI=1/C10H9ClO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6381 kcal/mol

Physical Properties
Molecular Weight: 196.633 g/mol	logS: -2.61134	SlogP: 2.8279	Reactive groups: 0

Topological Properties
Globularity: 0.0830009	Sterimol/B1: 2.52338	Sterimol/B2: 3.09687	Sterimol/B3: 3.15096
Sterimol/B4: 4.72753	Sterimol/L: 12.1766

Surface and Volume Properties
Accessible surface: 381.651	Positive charged surface: 190.189	Negative charged surface: 191.462	Volume: 179.625
Hydrophobic surface: 306.776	Hydrophilic surface: 74.875

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.