MMsINC Database Search


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MMsINC code: MMs02676335

Type: Neutral
Formula: C₁₇H₁₂O₇

SMILES:

O1c2c3c(OC4OC=CC34O)cc(OC)c2C2=C(C(=O)CC2)C1=O

InChI:

InChI=1/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.095 kcal/mol

Physical Properties
Molecular Weight: 328.276 g/mol	logS: -3.37783	SlogP: 1.4922	Reactive groups: 1

Topological Properties
Globularity: 0.0571566	Sterimol/B1: 1.969	Sterimol/B2: 2.99627	Sterimol/B3: 3.56801
Sterimol/B4: 9.1908	Sterimol/L: 13.5315

Surface and Volume Properties
Accessible surface: 509.701	Positive charged surface: 315.761	Negative charged surface: 193.94	Volume: 271.375
Hydrophobic surface: 310.003	Hydrophilic surface: 199.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: no related molecules available.