MMsINC Database Search


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MMsINC code: MMs02546594

Type: Ionized
Formula: C₉H₇Cl₂O₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9667 kcal/mol

Physical Properties
Molecular Weight: 218.059 g/mol	logS: -3.0267	SlogP: 1.67587	Reactive groups: 0

Topological Properties
Globularity: 0.0909087	Sterimol/B1: 2.90079	Sterimol/B2: 3.07591	Sterimol/B3: 4.79887
Sterimol/B4: 4.8008	Sterimol/L: 11.6603

Surface and Volume Properties
Accessible surface: 378.551	Positive charged surface: 133.126	Negative charged surface: 245.425	Volume: 180.5
Hydrophobic surface: 281.367	Hydrophilic surface: 97.184

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:

MMs02546593
OAKWOOD-ZINC02574321