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MMsINC code: MMs02222322

Type: Ionized
Formula: C₁₆H₁₃O₆-

SMILES:

O1C(CC2=C(C1C)C(=O)c1c(cccc1O)C2=O)CC(=O)[O-]

InChI:

InChI=1/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/p-1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7713 kcal/mol

Physical Properties
Molecular Weight: 301.274 g/mol	logS: -2.94541	SlogP: 0.3852	Reactive groups: 1

Topological Properties
Globularity: 0.101804	Sterimol/B1: 2.11044	Sterimol/B2: 2.21964	Sterimol/B3: 5.64149
Sterimol/B4: 6.36519	Sterimol/L: 14.6717

Surface and Volume Properties
Accessible surface: 486.765	Positive charged surface: 259.122	Negative charged surface: 227.643	Volume: 258.125
Hydrophobic surface: 269.012	Hydrophilic surface: 217.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs02222321
NCID-ZINC01559603