MMsINC Database Search


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MMsINC code: MMs02091777

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.523 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.7527	SlogP: 3.3141	Reactive groups: 1

Topological Properties
Globularity: 0.0963876	Sterimol/B1: 3.08243	Sterimol/B2: 4.33035	Sterimol/B3: 5.50637
Sterimol/B4: 7.46954	Sterimol/L: 16.9047

Surface and Volume Properties
Accessible surface: 590.314	Positive charged surface: 416.13	Negative charged surface: 174.183	Volume: 302
Hydrophobic surface: 490.193	Hydrophilic surface: 100.121

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.