MMsINC Database Search


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MMsINC code: MMs03481483

Type: Neutral
Formula: C₂₄H₁₆O₆

SMILES:

O1C(O)(c2c3c(cccc3ccc2)C1=O)c1cc(C(OC)=O)c(O)c2c1cccc2

InChI:

InChI=1/C24H16O6/c1-29-22(26)17-12-19(14-8-2-3-9-15(14)21(17)25)24(28)18-11-5-7-13-6-4-10-16(20(13)18)23(27)30-24/h2-12,25,28H,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.606 kcal/mol

Physical Properties
Molecular Weight: 400.386 g/mol	logS: -7.28587	SlogP: 4.1605	Reactive groups: 0

Topological Properties
Globularity: 0.160724	Sterimol/B1: 2.56406	Sterimol/B2: 5.09805	Sterimol/B3: 5.24421
Sterimol/B4: 9.41894	Sterimol/L: 15.9903

Surface and Volume Properties
Accessible surface: 608.892	Positive charged surface: 347.096	Negative charged surface: 247.463	Volume: 356.875
Hydrophobic surface: 457.711	Hydrophilic surface: 151.181

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

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.