MMsINC Database Search


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MMsINC code: MMs02328682

Type: Neutral
Formula: C₉H₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(=O)C(O)C

InChI:

InChI=1/C9H8Cl2O3/c1-5(12)9(13)14-8-3-2-6(10)4-7(8)11/h2-5,12H,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.375 kcal/mol

Physical Properties
Molecular Weight: 235.066 g/mol	logS: -3.32429	SlogP: 2.2796	Reactive groups: 0

Topological Properties
Globularity: 0.0519303	Sterimol/B1: 2.48712	Sterimol/B2: 2.8455	Sterimol/B3: 3.43973
Sterimol/B4: 5.69538	Sterimol/L: 13.1069

Surface and Volume Properties
Accessible surface: 412.168	Positive charged surface: 173.869	Negative charged surface: 238.3	Volume: 190.125
Hydrophobic surface: 314.887	Hydrophilic surface: 97.281

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

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Ions/Tautomers related molecules: no related molecules available.