MMsINC Database Search


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MMsINC code: MMs03482851

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(OC)cc(OC)c2O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.379 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.2873	SlogP: 3.0256	Reactive groups: 1

Topological Properties
Globularity: 0.0071915	Sterimol/B1: 2.36368	Sterimol/B2: 2.46804	Sterimol/B3: 2.5429
Sterimol/B4: 7.0453	Sterimol/L: 15.4538

Surface and Volume Properties
Accessible surface: 523.072	Positive charged surface: 352.779	Negative charged surface: 170.293	Volume: 271.25
Hydrophobic surface: 427.579	Hydrophilic surface: 95.493

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.