MMsINC Database Search


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MMsINC code: MMs02293983

Type: Ionized
Formula: C₁₉H₁₉O₅-

SMILES:

O(C(=O)c1c(cc(OCCC)cc1C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H20O5/c1-4-9-23-14-10-12(2)17(13(3)11-14)19(22)24-16-8-6-5-7-15(16)18(20)21/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2774 kcal/mol

Physical Properties
Molecular Weight: 327.356 g/mol	logS: -5.25599	SlogP: 2.67494	Reactive groups: 0

Topological Properties
Globularity: 0.0455769	Sterimol/B1: 3.61511	Sterimol/B2: 3.71203	Sterimol/B3: 4.13866
Sterimol/B4: 6.0497	Sterimol/L: 18.6224

Surface and Volume Properties
Accessible surface: 586.339	Positive charged surface: 339.898	Negative charged surface: 246.441	Volume: 316.125
Hydrophobic surface: 462.971	Hydrophilic surface: 123.368

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:

MMs02293982
NCID-ZINC01655399