MMsINC Database Search


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MMsINC code: MMs00917018

Type: Ionized
Formula: C₁₅H₁₃O₅-

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCC(=O)[O-])c2C

InChI:

InChI=1/C15H14O5/c1-8-12(19-7-13(16)17)6-5-10-9-3-2-4-11(9)15(18)20-14(8)10/h5-6H,2-4,7H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5286 kcal/mol

Physical Properties
Molecular Weight: 273.264 g/mol	logS: -3.99867	SlogP: 0.98022	Reactive groups: 0

Topological Properties
Globularity: 0.0347392	Sterimol/B1: 2.52484	Sterimol/B2: 2.56217	Sterimol/B3: 3.84754
Sterimol/B4: 6.30971	Sterimol/L: 14.7879

Surface and Volume Properties
Accessible surface: 478.047	Positive charged surface: 279.176	Negative charged surface: 198.871	Volume: 245.5
Hydrophobic surface: 323.846	Hydrophilic surface: 154.201

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:

MMs00917017
CHEMDIV-ZINC03882352