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MMsINC code: MMs00466037

Type: Ionized
Formula: C₁₈H₁₆O₆-2

SMILES:

O(Cc1ccccc1)C(C(OCc1ccccc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C18H18O6/c19-17(20)15(23-11-13-7-3-1-4-8-13)16(18(21)22)24-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/p-2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.997 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -3.9242	SlogP: 0.1898	Reactive groups: 0

Topological Properties
Globularity: 0.183125	Sterimol/B1: 2.31842	Sterimol/B2: 3.91787	Sterimol/B3: 5.56264
Sterimol/B4: 6.06038	Sterimol/L: 15.1159

Surface and Volume Properties
Accessible surface: 560.65	Positive charged surface: 283.473	Negative charged surface: 277.177	Volume: 309
Hydrophobic surface: 414.059	Hydrophilic surface: 146.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs00466036
AURORAFEINCHEMIE-ZINC04072569