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NCID-ZINC05809641

MMsINC code: MMs02499421

Type: Ionized
Formula: C₁₉H₁₆O₈-2

SMILES:

O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)C[O-])c1ccccc1OC

InChI:

InChI=1/C19H17O8/c1-24-12-5-3-2-4-10(12)16-11-6-14-15(26-9-25-14)7-13(11)27-19(23,8-20)17(16)18(21)22/h2-7,16-17,23H,8-9H2,1H3,(H,21,22)/q-1/p-1/t16-,17+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1995 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.329 g/mol	logS: -3.00224	SlogP: 0.4334	Reactive groups: 0

Topological Properties
Globularity: 0.177933	Sterimol/B1: 2.2529	Sterimol/B2: 5.65833	Sterimol/B3: 5.9349
Sterimol/B4: 7.01573	Sterimol/L: 13.5395

Surface and Volume Properties
Accessible surface: 555.69	Positive charged surface: 315.713	Negative charged surface: 239.977	Volume: 318
Hydrophobic surface: 357.749	Hydrophilic surface: 197.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 3	Basic groups: 0
Chiral centers: 3

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:

MMs02499420
NCID-ZINC05809641