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MMsINC code: MMs03384891

Type: Ionized
Formula: C₁₈H₁₅O₈-

SMILES:

Oc1cc(ccc1O)CC(OC(=O)\C=C/c1cc(O)c(O)cc1)C(=O)[O-]

InChI:

InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7159 kcal/mol

Physical Properties
Molecular Weight: 359.31 g/mol	logS: -2.91029	SlogP: 0.42657	Reactive groups: 0

Topological Properties
Globularity: 0.132275	Sterimol/B1: 2.75413	Sterimol/B2: 5.35777	Sterimol/B3: 5.69327
Sterimol/B4: 6.46399	Sterimol/L: 13.7637

Surface and Volume Properties
Accessible surface: 588.304	Positive charged surface: 316.283	Negative charged surface: 272.021	Volume: 311.625
Hydrophobic surface: 311.626	Hydrophilic surface: 276.678

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03384890
PUBCHEM-ZINC05784598