MMsINC Database Search


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MMsINC code: MMs01616254

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C(=O)\C=C\c1ccc(OC)cc1)c1c(OC)cccc1OC

InChI:

InChI=1/C18H18O5/c1-20-14-10-7-13(8-11-14)9-12-17(19)23-18-15(21-2)5-4-6-16(18)22-3/h4-12H,1-3H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.152 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.1559	SlogP: 3.3312	Reactive groups: 0

Topological Properties
Globularity: 0.0594051	Sterimol/B1: 1.98964	Sterimol/B2: 5.61846	Sterimol/B3: 5.92329
Sterimol/B4: 5.93595	Sterimol/L: 18.2178

Surface and Volume Properties
Accessible surface: 598.467	Positive charged surface: 412.932	Negative charged surface: 185.535	Volume: 306.375
Hydrophobic surface: 545.908	Hydrophilic surface: 52.559

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.