MMsINC Database Search


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MMsINC code: MMs01530336

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C18H18O4/c1-20-14-7-4-13(5-8-14)6-11-17(19)16-10-9-15(21-2)12-18(16)22-3/h4-12H,1-3H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.404 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.11465	SlogP: 3.6085	Reactive groups: 1

Topological Properties
Globularity: 0.00607433	Sterimol/B1: 2.37733	Sterimol/B2: 2.38005	Sterimol/B3: 3.61354
Sterimol/B4: 7.27317	Sterimol/L: 16.8433

Surface and Volume Properties
Accessible surface: 577.407	Positive charged surface: 402.936	Negative charged surface: 174.471	Volume: 295.875
Hydrophobic surface: 522.289	Hydrophilic surface: 55.118

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.