MMsINC Database Search


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MMsINC code: MMs00123863

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccccc2OC)=C1C

InChI:

InChI=1/C17H14O5/c1-10-17(22-14-6-4-3-5-13(14)20-2)16(19)12-8-7-11(18)9-15(12)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)=95.242 kcal/mol

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

Topological Properties
Globularity: 0.117035	Sterimol/B1: 2.4236	Sterimol/B2: 3.96454	Sterimol/B3: 4.49683
Sterimol/B4: 6.43707	Sterimol/L: 15.4929

Surface and Volume Properties
Accessible surface: 522.726	Positive charged surface: 322.779	Negative charged surface: 199.946	Volume: 273.25
Hydrophobic surface: 431.594	Hydrophilic surface: 91.132

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.