MMsINC Database Search


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MMsINC code: MMs00043058

Type: Ionized
Formula: C₈H₅Cl₂O₃-

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)[O-]

InChI:

InChI=1/C8H6Cl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0175 kcal/mol

Physical Properties
Molecular Weight: 220.031 g/mol	logS: -3.13369	SlogP: 1.3655	Reactive groups: 0

Topological Properties
Globularity: 0.044812	Sterimol/B1: 2.08428	Sterimol/B2: 3.05817	Sterimol/B3: 4.77453
Sterimol/B4: 4.77473	Sterimol/L: 11.2856

Surface and Volume Properties
Accessible surface: 367.577	Positive charged surface: 136.484	Negative charged surface: 231.093	Volume: 171
Hydrophobic surface: 269.699	Hydrophilic surface: 97.878

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

MMs00043057
APOLLO-ZINC00123150