MMsINC Database Search


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MMsINC code: MMs02509670

Type: Neutral
Formula: C₂₄H₁₆O₆

SMILES:

O1C2(c3c(cccc3)C1=O)c1c(Oc3c2ccc(OC(=O)C)c3)cc(cc1)C(=O)C

InChI:

InChI=1/C24H16O6/c1-13(25)15-7-9-19-21(11-15)29-22-12-16(28-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)30-24/h3-12H,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.737 kcal/mol

Physical Properties
Molecular Weight: 400.386 g/mol	logS: -6.63955	SlogP: 4.694	Reactive groups: 0

Topological Properties
Globularity: 0.115544	Sterimol/B1: 3.10991	Sterimol/B2: 4.56548	Sterimol/B3: 4.77079
Sterimol/B4: 9.55041	Sterimol/L: 16.833

Surface and Volume Properties
Accessible surface: 629.513	Positive charged surface: 319.846	Negative charged surface: 309.668	Volume: 359.125
Hydrophobic surface: 493.622	Hydrophilic surface: 135.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.