MMsINC Database Search


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MMsINC code: MMs03504200

Type: Ionized
Formula: C₁₁H₈ClO₅-

SMILES:

Clc1cc(C(=O)[O-])c(O)c2c1CC(OC2=O)C

InChI:

InChI=1/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5117 kcal/mol

Physical Properties
Molecular Weight: 255.633 g/mol	logS: -2.87988	SlogP: 0.51047	Reactive groups: 0

Topological Properties
Globularity: 0.0405854	Sterimol/B1: 2.65838	Sterimol/B2: 3.19756	Sterimol/B3: 4.4324
Sterimol/B4: 5.61725	Sterimol/L: 12.4884

Surface and Volume Properties
Accessible surface: 408.24	Positive charged surface: 187.258	Negative charged surface: 220.983	Volume: 201.75
Hydrophobic surface: 220.678	Hydrophilic surface: 187.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03504199
PUBCHEM-ZINC06031614