MMsINC Database Search


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MMsINC code: MMs00717346

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(cc(OCc1ccc(OC)cc1)c2)C

InChI:

InChI=1/C22H18O4/c1-14-11-17(25-13-15-7-9-16(24-2)10-8-15)12-20-21(14)18-5-3-4-6-19(18)22(23)26-20/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.449 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -7.03414	SlogP: 5.04862	Reactive groups: 0

Topological Properties
Globularity: 0.0339798	Sterimol/B1: 2.30111	Sterimol/B2: 2.69898	Sterimol/B3: 4.65416
Sterimol/B4: 7.94289	Sterimol/L: 20.4101

Surface and Volume Properties
Accessible surface: 601.111	Positive charged surface: 361.498	Negative charged surface: 230.841	Volume: 331.125
Hydrophobic surface: 522.641	Hydrophilic surface: 78.47

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.