MMsINC Database Search


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MMsINC code: MMs03149671

Type: Ionized
Formula: C₂₁H₁₀ClO₅-

SMILES:

Clc1cc(ccc1C(=O)[O-])-c1oc(cc1)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H11ClO5/c22-17-9-11(5-7-15(17)21(25)26)18-8-6-12(27-18)10-16-19(23)13-3-1-2-4-14(13)20(16)24/h1-10H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6781 kcal/mol

Physical Properties
Molecular Weight: 377.759 g/mol	logS: -7.53774	SlogP: 3.4261	Reactive groups: 1

Topological Properties
Globularity: 0.00968832	Sterimol/B1: 2.6615	Sterimol/B2: 2.79563	Sterimol/B3: 3.95602
Sterimol/B4: 7.47771	Sterimol/L: 17.5596

Surface and Volume Properties
Accessible surface: 593.526	Positive charged surface: 247.199	Negative charged surface: 346.327	Volume: 326.875
Hydrophobic surface: 442.309	Hydrophilic surface: 151.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03149670
PUBCHEM-ZINC04664162