MMsINC Database Search


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MMsINC code: MMs01461781

Type: Neutral
Formula: C₁₇H₁₂O₇

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C17H12O7/c1-21-16(19)14-7-6-10(23-14)9-22-17(20)15-8-12(18)11-4-2-3-5-13(11)24-15/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8434 kcal/mol

Physical Properties
Molecular Weight: 328.276 g/mol	logS: -5.24288	SlogP: 2.535	Reactive groups: 1

Topological Properties
Globularity: 0.0652222	Sterimol/B1: 2.55359	Sterimol/B2: 3.18729	Sterimol/B3: 5.69921
Sterimol/B4: 7.0338	Sterimol/L: 17.0917

Surface and Volume Properties
Accessible surface: 586.17	Positive charged surface: 343.886	Negative charged surface: 242.284	Volume: 287.25
Hydrophobic surface: 435.492	Hydrophilic surface: 150.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.