MMsINC Database Search


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MMsINC code: MMs02850177

Type: Ionized
Formula: C₁₂H₉Cl₂O₄-

SMILES:

Clc1c(OCC(=O)[O-])cc2c(C(=O)C(C2)C)c1Cl

InChI:

InChI=1/C12H10Cl2O4/c1-5-2-6-3-7(18-4-8(15)16)10(13)11(14)9(6)12(5)17/h3,5H,2,4H2,1H3,(H,15,16)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5522 kcal/mol

Physical Properties
Molecular Weight: 288.106 g/mol	logS: -3.7326	SlogP: 1.49697	Reactive groups: 0

Topological Properties
Globularity: 0.0441394	Sterimol/B1: 2.54076	Sterimol/B2: 2.58465	Sterimol/B3: 3.48736
Sterimol/B4: 6.70014	Sterimol/L: 13.9384

Surface and Volume Properties
Accessible surface: 468.636	Positive charged surface: 209.969	Negative charged surface: 258.666	Volume: 231.5
Hydrophobic surface: 317.598	Hydrophilic surface: 151.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02850176
PUBCHEM-ZINC02012676