MMsINC Database Search


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MMsINC code: MMs00587166

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1C(=C\C(=C/c2cc(OC)c(O)cc2)\C1=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H16O4/c1-25-21-11-14(6-9-19(21)23)10-18-13-20(26-22(18)24)17-8-7-15-4-2-3-5-16(15)12-17/h2-13,23H,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.85 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -6.65665	SlogP: 4.5353	Reactive groups: 0

Topological Properties
Globularity: 0.0172077	Sterimol/B1: 2.31933	Sterimol/B2: 3.99856	Sterimol/B3: 5.20454
Sterimol/B4: 5.64788	Sterimol/L: 19.0821

Surface and Volume Properties
Accessible surface: 612.25	Positive charged surface: 347.771	Negative charged surface: 253.12	Volume: 326.375
Hydrophobic surface: 488.934	Hydrophilic surface: 123.316

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.