MMsINC Database Search


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MMsINC code: MMs02434577

Type: Neutral
Formula: C₂₈H₁₈O₅

SMILES:

O1C(OC(=O)c2ccccc2C(=O)c2ccccc2)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C28H18O5/c29-25(19-11-3-1-4-12-19)21-15-7-8-16-22(21)26(30)32-28(20-13-5-2-6-14-20)24-18-10-9-17-23(24)27(31)33-28/h1-18H/t28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.322 kcal/mol

Physical Properties
Molecular Weight: 434.447 g/mol	logS: -7.96175	SlogP: 5.4576	Reactive groups: 0

Topological Properties
Globularity: 0.376166	Sterimol/B1: 2.47946	Sterimol/B2: 3.29643	Sterimol/B3: 8.07686
Sterimol/B4: 9.59379	Sterimol/L: 13.918

Surface and Volume Properties
Accessible surface: 685.447	Positive charged surface: 344.449	Negative charged surface: 340.998	Volume: 408.375
Hydrophobic surface: 605.367	Hydrophilic surface: 80.08

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.