MMsINC Database Search


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MMsINC code: MMs02383212

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

Oc1c2c(cc(cc2O)C)ccc1-c1ccc2c(c1O)c(O)cc(c2)C

InChI:

InChI=1/C22H18O4/c1-11-7-13-3-5-15(21(25)19(13)17(23)9-11)16-6-4-14-8-12(2)10-18(24)20(14)22(16)26/h3-10,23-26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.655 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -7.06706	SlogP: 5.09924	Reactive groups: 0

Topological Properties
Globularity: 0.0550051	Sterimol/B1: 3.24102	Sterimol/B2: 3.9749	Sterimol/B3: 4.10223
Sterimol/B4: 4.33357	Sterimol/L: 18.2296

Surface and Volume Properties
Accessible surface: 589.647	Positive charged surface: 354.703	Negative charged surface: 211.721	Volume: 327.25
Hydrophobic surface: 456.709	Hydrophilic surface: 132.938

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.