MMsINC Database Search


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MMsINC code: MMs01600890

Type: Neutral
Formula: C₂₃H₁₈O₆

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C23H18O6/c1-26-16-8-10-19(27-2)18(12-16)23(25)28-13-15-11-21(24)29-20-9-7-14-5-3-4-6-17(14)22(15)20/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.996 kcal/mol

Physical Properties
Molecular Weight: 390.391 g/mol	logS: -6.9353	SlogP: 4.0164	Reactive groups: 0

Topological Properties
Globularity: 0.0134732	Sterimol/B1: 2.67403	Sterimol/B2: 2.84444	Sterimol/B3: 3.51771
Sterimol/B4: 8.95749	Sterimol/L: 16.8992

Surface and Volume Properties
Accessible surface: 640.906	Positive charged surface: 396.943	Negative charged surface: 235.116	Volume: 357.375
Hydrophobic surface: 528.018	Hydrophilic surface: 112.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.