MMsINC Database Search


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MMsINC code: MMs01572861

Type: Neutral
Formula: C₂₃H₂₀O₆

SMILES:

o1c(ccc1COC(=O)c1ccccc1C(=O)c1cc(ccc1C)C)C(OC)=O

InChI:

InChI=1/C23H20O6/c1-14-8-9-15(2)19(12-14)21(24)17-6-4-5-7-18(17)22(25)28-13-16-10-11-20(29-16)23(26)27-3/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.885 kcal/mol

Physical Properties
Molecular Weight: 392.407 g/mol	logS: -6.84138	SlogP: 4.53744	Reactive groups: 0

Topological Properties
Globularity: 0.167506	Sterimol/B1: 2.40029	Sterimol/B2: 2.79783	Sterimol/B3: 6.66084
Sterimol/B4: 8.68879	Sterimol/L: 16.7245

Surface and Volume Properties
Accessible surface: 681.253	Positive charged surface: 416.13	Negative charged surface: 265.123	Volume: 370.875
Hydrophobic surface: 581.809	Hydrophilic surface: 99.444

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.