MMsINC Database Search


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

ACROSORGANICS-ZINC00156509

MMsINC code: MMs00005440

Type: Ionized
Formula: C₈H₅Cl₂O₂-

SMILES:

Clc1cc(ccc1Cl)CC(=O)[O-]

InChI:

InChI=1/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.765 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 204.032 g/mol	logS: -3.14478	SlogP: 1.28577	Reactive groups: 0

Topological Properties
Globularity: 0.0944531	Sterimol/B1: 2.46659	Sterimol/B2: 2.52193	Sterimol/B3: 3.26562
Sterimol/B4: 5.88783	Sterimol/L: 10.8907

Surface and Volume Properties
Accessible surface: 359.894	Positive charged surface: 114.091	Negative charged surface: 245.803	Volume: 164.125
Hydrophobic surface: 270.987	Hydrophilic surface: 88.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00005439
ACROSORGANICS-ZINC00156509