MMsINC Database Search


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MMsINC code: MMs00015335

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O1C(c2c(cccc2)C1=O)(c1cc(C)c(O)cc1)c1cc(C)c(O)cc1

InChI:

InChI=1/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)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)=126.39 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.02185	SlogP: 4.48844	Reactive groups: 0

Topological Properties
Globularity: 0.345631	Sterimol/B1: 2.38153	Sterimol/B2: 4.58135	Sterimol/B3: 4.93723
Sterimol/B4: 10.4854	Sterimol/L: 12.7878

Surface and Volume Properties
Accessible surface: 580.339	Positive charged surface: 330.474	Negative charged surface: 249.865	Volume: 326.25
Hydrophobic surface: 437.689	Hydrophilic surface: 142.65

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.