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MMsINC code: MMs03147354

Type: Ionized
Formula: C₁₉H₁₅O₇-

SMILES:

Oc1c2c(ccc1CC(O)(CC(=O)[O-])C)C(=O)c1c(cccc1O)C2=O

InChI:

InChI=1/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2763 kcal/mol

Physical Properties
Molecular Weight: 355.322 g/mol	logS: -3.45901	SlogP: 0.30667	Reactive groups: 0

Topological Properties
Globularity: 0.042144	Sterimol/B1: 2.29228	Sterimol/B2: 3.7406	Sterimol/B3: 4.79316
Sterimol/B4: 5.20662	Sterimol/L: 17.6754

Surface and Volume Properties
Accessible surface: 536.858	Positive charged surface: 286.936	Negative charged surface: 249.923	Volume: 304.125
Hydrophobic surface: 304.605	Hydrophilic surface: 232.253

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs03147353
PUBCHEM-ZINC04654767