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NCID-ZINC01666562

MMsINC code: MMs02302758

Type: Ionized
Formula: C₈H₅Cl₂O₂-

SMILES:

Clc1ccc(Cl)cc1CC(=O)[O-]

InChI:

InChI=1/C8H6Cl2O2/c9-6-1-2-7(10)5(3-6)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)=29.4693 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: 0.0979026	Sterimol/B1: 2.96212	Sterimol/B2: 3.02425	Sterimol/B3: 4.73672
Sterimol/B4: 4.82867	Sterimol/L: 9.7739

Surface and Volume Properties
Accessible surface: 354.921	Positive charged surface: 110.245	Negative charged surface: 244.676	Volume: 161.375
Hydrophobic surface: 271.191	Hydrophilic surface: 83.73

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

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Parent related molecule:

MMs02302757
NCID-ZINC01666562