MMsINC Database Search


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MMsINC code: MMs02747656

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1C(c2c(C1=O)c(OC)ccc2)c1ccc(OC)c(C)c1OC

InChI:

InChI=1/C18H18O5/c1-10-13(20-2)9-8-12(16(10)22-4)17-11-6-5-7-14(21-3)15(11)18(19)23-17/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)=105.387 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.96852	SlogP: 3.37612	Reactive groups: 0

Topological Properties
Globularity: 0.113665	Sterimol/B1: 3.8792	Sterimol/B2: 4.29217	Sterimol/B3: 4.57664
Sterimol/B4: 6.21237	Sterimol/L: 14.92

Surface and Volume Properties
Accessible surface: 537.761	Positive charged surface: 383.912	Negative charged surface: 153.849	Volume: 297
Hydrophobic surface: 457.552	Hydrophilic surface: 80.209

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.