MMsINC Database Search


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MMsINC code: MMs01224558

Type: Ionized
Formula: C₁₃H₁₁O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2)C(=CC1=O)C

InChI:

InChI=1/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2839 kcal/mol

Physical Properties
Molecular Weight: 247.226 g/mol	logS: -3.73528	SlogP: 0.5261	Reactive groups: 0

Topological Properties
Globularity: 0.0493994	Sterimol/B1: 3.06629	Sterimol/B2: 3.11644	Sterimol/B3: 3.99638
Sterimol/B4: 6.42318	Sterimol/L: 14.1564

Surface and Volume Properties
Accessible surface: 450.304	Positive charged surface: 232.74	Negative charged surface: 217.565	Volume: 221.375
Hydrophobic surface: 271.783	Hydrophilic surface: 178.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01224557
ENAMINE-ZINC00123791