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MMsINC code: MMs03147342

Type: Neutral
Formula: C₂₀H₁₄O₇

SMILES:

OC1(Cc2c(c3c(cc2)C(=O)c2c(cccc2O)C3=O)C(=O)C1C(O)=O)C

InChI:

InChI=1/C20H14O7/c1-20(27)7-8-5-6-10-14(12(8)18(24)15(20)19(25)26)17(23)9-3-2-4-11(21)13(9)16(10)22/h2-6,15,21,27H,7H2,1H3,(H,25,26)/t15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.848 kcal/mol

Physical Properties
Molecular Weight: 366.325 g/mol	logS: -3.88882	SlogP: 1.35817	Reactive groups: 0

Topological Properties
Globularity: 0.0913239	Sterimol/B1: 2.01407	Sterimol/B2: 4.45633	Sterimol/B3: 5.03308
Sterimol/B4: 6.3234	Sterimol/L: 15.0398

Surface and Volume Properties
Accessible surface: 536.253	Positive charged surface: 308.997	Negative charged surface: 227.256	Volume: 306.875
Hydrophobic surface: 290.249	Hydrophilic surface: 246.004

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03147343
PUBCHEM-ZINC04654761