MMsINC Database Search


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MMsINC code: MMs02484578

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1C(c2c(C1=O)c(OC)cc(c2)C)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C18H18O5/c1-10-5-14-16(15(6-10)22-4)18(19)23-17(14)11-7-12(20-2)9-13(8-11)21-3/h5-9,17H,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7524 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.28197	SlogP: 3.37612	Reactive groups: 0

Topological Properties
Globularity: 0.121772	Sterimol/B1: 2.16981	Sterimol/B2: 2.66461	Sterimol/B3: 5.47664
Sterimol/B4: 7.61069	Sterimol/L: 14.8344

Surface and Volume Properties
Accessible surface: 558.59	Positive charged surface: 406.865	Negative charged surface: 151.725	Volume: 299.25
Hydrophobic surface: 468.69	Hydrophilic surface: 89.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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.