MMsINC Database Search


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MMsINC code: MMs03092020

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(CCO)c1cc(O)c(cc1)C(=O)\C=C\c1cc(OC)ccc1

InChI:

InChI=1/C18H18O5/c1-22-14-4-2-3-13(11-14)5-8-17(20)16-7-6-15(12-18(16)21)23-10-9-19/h2-8,11-12,19,21H,9-10H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.649 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.49978	SlogP: 2.668	Reactive groups: 1

Topological Properties
Globularity: 0.00709035	Sterimol/B1: 2.56037	Sterimol/B2: 2.77118	Sterimol/B3: 3.7827
Sterimol/B4: 6.08877	Sterimol/L: 20.4608

Surface and Volume Properties
Accessible surface: 591.101	Positive charged surface: 387.948	Negative charged surface: 203.153	Volume: 301.625
Hydrophobic surface: 451.092	Hydrophilic surface: 140.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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.