MMsINC Database Search


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

MMsINC code: MMs02546593

Type: Neutral
Formula: C₉H₈Cl₂O₂

SMILES:

Clc1cccc(Cl)c1CCC(O)=O

InChI:

InChI=1/C9H8Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1298 kcal/mol

Physical Properties
Molecular Weight: 219.067 g/mol	logS: -2.76625	SlogP: 3.01057	Reactive groups: 0

Topological Properties
Globularity: 0.0775835	Sterimol/B1: 2.49905	Sterimol/B2: 3.17711	Sterimol/B3: 4.74525
Sterimol/B4: 4.74545	Sterimol/L: 12.1526

Surface and Volume Properties
Accessible surface: 381.128	Positive charged surface: 156.529	Negative charged surface: 224.598	Volume: 180.125
Hydrophobic surface: 283.484	Hydrophilic surface: 97.644

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

MMs02546594
OAKWOOD-ZINC02574321