MMsINC Database Search


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MMsINC code: MMs03936983

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C\C(=O)c1ccc(O)cc1O

InChI:

InChI=1/C22H18O4/c23-18-11-12-19(21(25)14-18)20(24)13-10-17-8-4-5-9-22(17)26-15-16-6-2-1-3-7-16/h1-14,23,25H,15H2/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.372 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.05789	SlogP: 4.8393	Reactive groups: 1

Topological Properties
Globularity: 0.0321904	Sterimol/B1: 2.47433	Sterimol/B2: 3.61581	Sterimol/B3: 3.64385
Sterimol/B4: 9.78759	Sterimol/L: 17.5165

Surface and Volume Properties
Accessible surface: 633.128	Positive charged surface: 344.735	Negative charged surface: 288.393	Volume: 338.5
Hydrophobic surface: 504.535	Hydrophilic surface: 128.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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.