MMsINC Database Search


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MMsINC code: MMs00856112

Type: Neutral
Formula: C₂₄H₁₈O₅

SMILES:

o1c2c(cc(OC(=O)c3ccccc3)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C24H18O5/c1-2-27-24(26)21-19-15-18(28-23(25)17-11-7-4-8-12-17)13-14-20(19)29-22(21)16-9-5-3-6-10-16/h3-15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.557 kcal/mol

Physical Properties
Molecular Weight: 386.403 g/mol	logS: -8.04839	SlogP: 5.4957	Reactive groups: 0

Topological Properties
Globularity: 0.0355836	Sterimol/B1: 2.49844	Sterimol/B2: 2.71495	Sterimol/B3: 4.48941
Sterimol/B4: 10.1661	Sterimol/L: 19.6018

Surface and Volume Properties
Accessible surface: 671.645	Positive charged surface: 371.861	Negative charged surface: 294.844	Volume: 366.75
Hydrophobic surface: 582.276	Hydrophilic surface: 89.369

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.