MMsINC Database Search


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MMsINC code: MMs02243199

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C(C=C)c1ccccc1O

InChI:

InChI=1/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.557 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.97469	SlogP: 3.7359	Reactive groups: 0

Topological Properties
Globularity: 0.27797	Sterimol/B1: 2.52669	Sterimol/B2: 4.49097	Sterimol/B3: 5.50202
Sterimol/B4: 9.64196	Sterimol/L: 13.5972

Surface and Volume Properties
Accessible surface: 547.232	Positive charged surface: 397.154	Negative charged surface: 150.078	Volume: 300
Hydrophobic surface: 452.644	Hydrophilic surface: 94.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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.