MMsINC Database Search


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MMsINC code: MMs00433161

Type: Neutral
Formula: C₂₄H₁₆O₅

SMILES:

O(C(=O)C1CC1c1ccccc1)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C24H16O5/c25-18-10-4-8-14-20(18)23(27)21-15(22(14)26)9-5-11-19(21)29-24(28)17-12-16(17)13-6-2-1-3-7-13/h1-11,16-17,25H,12H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.834 kcal/mol

Physical Properties
Molecular Weight: 384.387 g/mol	logS: -5.68023	SlogP: 3.8767	Reactive groups: 0

Topological Properties
Globularity: 0.0404174	Sterimol/B1: 2.98241	Sterimol/B2: 3.44378	Sterimol/B3: 4.41718
Sterimol/B4: 8.04463	Sterimol/L: 16.1885

Surface and Volume Properties
Accessible surface: 629.628	Positive charged surface: 335.026	Negative charged surface: 294.603	Volume: 355.625
Hydrophobic surface: 489.218	Hydrophilic surface: 140.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.