MMsINC Database Search


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MMsINC code: MMs00097211

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCc1ccccc1)c2

InChI:

InChI=1/C22H16O4/c23-18-11-17(25-14-15-7-3-1-4-8-15)12-21-22(18)19(24)13-20(26-21)16-9-5-2-6-10-16/h1-13,23H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.135 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -6.00482	SlogP: 4.8538	Reactive groups: 1

Topological Properties
Globularity: 0.0269948	Sterimol/B1: 3.56047	Sterimol/B2: 3.61357	Sterimol/B3: 3.66178
Sterimol/B4: 7.44959	Sterimol/L: 19.0404

Surface and Volume Properties
Accessible surface: 617.812	Positive charged surface: 335.136	Negative charged surface: 282.676	Volume: 327.625
Hydrophobic surface: 528.59	Hydrophilic surface: 89.222

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.