MMsINC Database Search


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MMsINC code: MMs00829765

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccc(OC)cc2)=C1C

InChI:

InChI=1/C17H14O5/c1-10-17(22-13-6-4-12(20-2)5-7-13)16(19)14-8-3-11(18)9-15(14)21-10/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0492 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.29512	SlogP: 3.2864	Reactive groups: 1

Topological Properties
Globularity: 0.122541	Sterimol/B1: 2.11369	Sterimol/B2: 2.13687	Sterimol/B3: 5.56841
Sterimol/B4: 7.14035	Sterimol/L: 15.3961

Surface and Volume Properties
Accessible surface: 521.593	Positive charged surface: 320.558	Negative charged surface: 201.036	Volume: 271.625
Hydrophobic surface: 426.964	Hydrophilic surface: 94.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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.