MMsINC Database Search


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MMsINC code: MMs00012449

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1CCC2=C(C1=O)C(Oc1c2c(OC)cc2OC3OCCC3c12)=O

InChI:

InChI=1/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.751 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.76228	SlogP: 1.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0602373	Sterimol/B1: 1.99147	Sterimol/B2: 2.77397	Sterimol/B3: 3.97385
Sterimol/B4: 9.21563	Sterimol/L: 14.1351

Surface and Volume Properties
Accessible surface: 515.088	Positive charged surface: 374.93	Negative charged surface: 140.158	Volume: 277.25
Hydrophobic surface: 360.058	Hydrophilic surface: 155.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.