MMsINC Database Search


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MMsINC code: MMs00050114

Type: Neutral
Formula: C₉H₈Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)C(OC)=O

InChI:

InChI=1/C9H8Cl2O3/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4226 kcal/mol

Physical Properties
Molecular Weight: 235.066 g/mol	logS: -3.28557	SlogP: 2.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0306243	Sterimol/B1: 2.16847	Sterimol/B2: 3.19913	Sterimol/B3: 4.45651
Sterimol/B4: 5.00331	Sterimol/L: 13.086

Surface and Volume Properties
Accessible surface: 414.423	Positive charged surface: 229.937	Negative charged surface: 184.486	Volume: 193.625
Hydrophobic surface: 365.162	Hydrophilic surface: 49.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.