MMsINC Database Search


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MMsINC code: MMs00853666

Type: Ionized
Formula: C₁₅H₁₅O₅-

SMILES:

O1c2c(ccc(OCC(=O)[O-])c2C)C(=CC1=O)CCC

InChI:

InChI=1/C15H16O5/c1-3-4-10-7-14(18)20-15-9(2)12(6-5-11(10)15)19-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0382 kcal/mol

Physical Properties
Molecular Weight: 275.28 g/mol	logS: -4.59898	SlogP: 1.22622	Reactive groups: 0

Topological Properties
Globularity: 0.0461224	Sterimol/B1: 2.31054	Sterimol/B2: 2.42371	Sterimol/B3: 3.66166
Sterimol/B4: 7.93152	Sterimol/L: 14.9982

Surface and Volume Properties
Accessible surface: 507.085	Positive charged surface: 294.845	Negative charged surface: 212.24	Volume: 258.75
Hydrophobic surface: 325.166	Hydrophilic surface: 181.919

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:

MMs00853665
CHEMDIV-ZINC00450560