MMsINC Database Search


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MMsINC code: MMs00478620

Type: Neutral
Formula: C₁₂H₁₁ClO₄

SMILES:

ClCC(O)COC1=CC(Oc2c1cccc2)=O

InChI:

InChI=1/C12H11ClO4/c13-6-8(14)7-16-11-5-12(15)17-10-4-2-1-3-9(10)11/h1-5,8,14H,6-7H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0436 kcal/mol

Physical Properties
Molecular Weight: 254.669 g/mol	logS: -3.42015	SlogP: 1.5628	Reactive groups: 1

Topological Properties
Globularity: 0.0327372	Sterimol/B1: 2.52367	Sterimol/B2: 2.55112	Sterimol/B3: 3.25244
Sterimol/B4: 7.55738	Sterimol/L: 14.5793

Surface and Volume Properties
Accessible surface: 456.201	Positive charged surface: 233.073	Negative charged surface: 223.128	Volume: 219.75
Hydrophobic surface: 277.109	Hydrophilic surface: 179.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.