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MMsINC code: MMs00702516

Type: Neutral
Formula: C₂₁H₁₆O₆

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCc1cc(oc1C)C(O)=O)c2C

InChI:

InChI=1/C21H16O6/c1-11-17(25-10-13-9-18(20(22)23)26-12(13)2)8-7-15-14-5-3-4-6-16(14)21(24)27-19(11)15/h3-9H,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.916 kcal/mol

Physical Properties
Molecular Weight: 364.353 g/mol	logS: -6.70467	SlogP: 4.63964	Reactive groups: 0

Topological Properties
Globularity: 0.00748557	Sterimol/B1: 2.12368	Sterimol/B2: 2.16487	Sterimol/B3: 2.88137
Sterimol/B4: 7.49602	Sterimol/L: 19.2551

Surface and Volume Properties
Accessible surface: 604.392	Positive charged surface: 320.249	Negative charged surface: 274.161	Volume: 328.75
Hydrophobic surface: 433.99	Hydrophilic surface: 170.402

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

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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Ions/Tautomers related molecules

MMs00702517
CHEMBRIDGE-ZINC02110350