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MMsINC code: MMs02176808

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O(C(=O)c1ccc2c(cccc2)c1-c1c2c(ccc1C(O)=O)cccc2)C(C)C

InChI:

InChI=1/C25H20O4/c1-15(2)29-25(28)21-14-12-17-8-4-6-10-19(17)23(21)22-18-9-5-3-7-16(18)11-13-20(22)24(26)27/h3-15H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.645 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -8.57257	SlogP: 5.9234	Reactive groups: 0

Topological Properties
Globularity: 0.359665	Sterimol/B1: 4.95185	Sterimol/B2: 5.28361	Sterimol/B3: 6.37085
Sterimol/B4: 7.3298	Sterimol/L: 14.3375

Surface and Volume Properties
Accessible surface: 634.147	Positive charged surface: 365.798	Negative charged surface: 260.939	Volume: 368
Hydrophobic surface: 513.275	Hydrophilic surface: 120.872

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02176809
MDPI-ZINC03843367