MMsINC Database Search


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MMsINC code: MMs00845424

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H20O4/c1-19-15-9-7-13(11-17(15)21-3)5-6-14-8-10-16(20-2)18(12-14)22-4/h5-12H,1-4H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.572 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.46058	SlogP: 3.8914	Reactive groups: 0

Topological Properties
Globularity: 0.0078959	Sterimol/B1: 2.37548	Sterimol/B2: 2.38348	Sterimol/B3: 3.32083
Sterimol/B4: 7.53263	Sterimol/L: 17.7072

Surface and Volume Properties
Accessible surface: 595.378	Positive charged surface: 452.757	Negative charged surface: 142.62	Volume: 301.75
Hydrophobic surface: 559.673	Hydrophilic surface: 35.705

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.