MMsINC Database Search


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MMsINC code: MMs01891735

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(C(C)=C(CC(O)=O)C1=O)c(OCC=C(C)C)cc(c2)C

InChI:

InChI=1/C18H20O5/c1-10(2)5-6-22-14-7-11(3)8-15-17(14)12(4)13(9-16(19)20)18(21)23-15/h5,7-8H,6,9H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7687 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -4.67008	SlogP: 3.50722	Reactive groups: 0

Topological Properties
Globularity: 0.0636159	Sterimol/B1: 2.24467	Sterimol/B2: 3.23493	Sterimol/B3: 3.41516
Sterimol/B4: 10.1396	Sterimol/L: 14.2137

Surface and Volume Properties
Accessible surface: 566.642	Positive charged surface: 352.529	Negative charged surface: 214.113	Volume: 304
Hydrophobic surface: 407.167	Hydrophilic surface: 159.475

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01891736
IBS-ZINC04749288