MMsINC Database Search


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MMsINC code: MMs03093235

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O1C(c2c(cccc2)C1=O)(c1ccc(O)cc1C)c1ccc(O)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.206 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.64875	SlogP: 4.48844	Reactive groups: 0

Topological Properties
Globularity: 0.306473	Sterimol/B1: 4.40636	Sterimol/B2: 4.79129	Sterimol/B3: 5.962
Sterimol/B4: 6.23013	Sterimol/L: 12.3029

Surface and Volume Properties
Accessible surface: 545.83	Positive charged surface: 306.631	Negative charged surface: 239.198	Volume: 323.125
Hydrophobic surface: 393.896	Hydrophilic surface: 151.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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.