MMsINC Database Search


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MMsINC code: MMs01438402

Type: Neutral
Formula: C₁₇H₁₆O₇

SMILES:

o1c(ccc1COC(=O)\C=C\c1cc(OC)c(O)cc1)C(OC)=O

InChI:

InChI=1/C17H16O7/c1-21-15-9-11(3-6-13(15)18)4-8-16(19)23-10-12-5-7-14(24-12)17(20)22-2/h3-9,18H,10H2,1-2H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4938 kcal/mol

Physical Properties
Molecular Weight: 332.308 g/mol	logS: -4.01498	SlogP: 2.8034	Reactive groups: 0

Topological Properties
Globularity: 0.0460794	Sterimol/B1: 3.08119	Sterimol/B2: 3.27837	Sterimol/B3: 5.09871
Sterimol/B4: 5.6956	Sterimol/L: 20.0083

Surface and Volume Properties
Accessible surface: 628.277	Positive charged surface: 407.655	Negative charged surface: 220.622	Volume: 302
Hydrophobic surface: 460.441	Hydrophilic surface: 167.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.