MMsINC Database Search


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MMsINC code: MMs02189579

Type: Neutral
Formula: C₁₇H₁₄O₈

SMILES:

O1c2c(c(O)c(O)c(OC)c2)C(=O)C=C1c1ccc(OC)c(O)c1O

InChI:

InChI=1/C17H14O8/c1-23-9-4-3-7(14(19)15(9)20)10-5-8(18)13-11(25-10)6-12(24-2)16(21)17(13)22/h3-6,19-22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.939 kcal/mol

Physical Properties
Molecular Weight: 346.291 g/mol	logS: -3.20145	SlogP: 2.1424	Reactive groups: 1

Topological Properties
Globularity: 0.037696	Sterimol/B1: 2.52479	Sterimol/B2: 4.12636	Sterimol/B3: 5.04973
Sterimol/B4: 5.34932	Sterimol/L: 16.8629

Surface and Volume Properties
Accessible surface: 555.77	Positive charged surface: 397.763	Negative charged surface: 158.007	Volume: 292.75
Hydrophobic surface: 333.867	Hydrophilic surface: 221.903

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: no related molecules available.