MMsINC Database Search


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MMsINC code: MMs02302644

Type: Neutral
Formula: C₂₃H₁₆O₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)COC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H16O4/c24-22(20-13-5-9-16-7-1-3-11-18(16)20)26-15-27-23(25)21-14-6-10-17-8-2-4-12-19(17)21/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.985 kcal/mol

Physical Properties
Molecular Weight: 356.377 g/mol	logS: -7.40394	SlogP: 4.9643	Reactive groups: 0

Topological Properties
Globularity: 0.116707	Sterimol/B1: 2.51616	Sterimol/B2: 3.50036	Sterimol/B3: 6.28821
Sterimol/B4: 6.90262	Sterimol/L: 16.4133

Surface and Volume Properties
Accessible surface: 617.32	Positive charged surface: 322.92	Negative charged surface: 272.83	Volume: 339.625
Hydrophobic surface: 554.902	Hydrophilic surface: 62.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.