MMsINC Database Search


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MMsINC code: MMs02497008

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/c1cc(O)c(OC)cc1

InChI:

InChI=1/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.85 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -4.09863	SlogP: 3.597	Reactive groups: 0

Topological Properties
Globularity: 0.220877	Sterimol/B1: 2.39491	Sterimol/B2: 3.43686	Sterimol/B3: 6.36217
Sterimol/B4: 7.37033	Sterimol/L: 13.8319

Surface and Volume Properties
Accessible surface: 541.043	Positive charged surface: 430.169	Negative charged surface: 110.874	Volume: 306.125
Hydrophobic surface: 468.261	Hydrophilic surface: 72.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.