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MMsINC code: MMs03130884

Type: Neutral
Formula: C₁₇H₁₄O₈

SMILES:

O1C2Oc3cc(OC)c4C5=C(C(OCC5)=O)C(Oc4c3C2CC1O)=O

InChI:

InChI=1/C17H14O8/c1-21-8-5-9-12(7-4-10(18)24-17(7)23-9)14-11(8)6-2-3-22-15(19)13(6)16(20)25-14/h5,7,10,17-18H,2-4H2,1H3/t7-,10+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.641 kcal/mol

Physical Properties
Molecular Weight: 346.291 g/mol	logS: -3.44047	SlogP: 0.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0538434	Sterimol/B1: 1.969	Sterimol/B2: 3.22263	Sterimol/B3: 3.3677
Sterimol/B4: 9.40187	Sterimol/L: 14.6655

Surface and Volume Properties
Accessible surface: 518.293	Positive charged surface: 362.344	Negative charged surface: 155.948	Volume: 283.125
Hydrophobic surface: 307.271	Hydrophilic surface: 211.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.