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NCID-ZINC05809642

MMsINC code: MMs02499423

Type: Ionized
Formula: C₁₉H₁₇O₈-

SMILES:

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

InChI:

InChI=1/C19H18O8/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/h2-7,16-17,20,23H,8-9H2,1H3,(H,21,22)/p-1/t16-,17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3019 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.337 g/mol	logS: -2.93072	SlogP: -0.0048	Reactive groups: 0

Topological Properties
Globularity: 0.269738	Sterimol/B1: 2.79335	Sterimol/B2: 3.62183	Sterimol/B3: 6.8953
Sterimol/B4: 7.81829	Sterimol/L: 13.4777

Surface and Volume Properties
Accessible surface: 570.712	Positive charged surface: 377.28	Negative charged surface: 193.433	Volume: 320
Hydrophobic surface: 379.097	Hydrophilic surface: 191.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 2	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:

MMs02499422
NCID-ZINC05809642