MMsINC Database Search


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MMsINC code: MMs01987077

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

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

InChI:

InChI=1/C16H18O5/c1-4-5-20-12-6-9(2)7-13-15(12)10(3)11(8-14(17)18)16(19)21-13/h6-7H,4-5,8H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6285 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.04203	SlogP: 2.95102	Reactive groups: 0

Topological Properties
Globularity: 0.0533682	Sterimol/B1: 2.56032	Sterimol/B2: 2.84784	Sterimol/B3: 3.38993
Sterimol/B4: 9.11144	Sterimol/L: 13.6393

Surface and Volume Properties
Accessible surface: 524.289	Positive charged surface: 338.06	Negative charged surface: 186.229	Volume: 272.75
Hydrophobic surface: 358.86	Hydrophilic surface: 165.429

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

MMs01987078
IFLAB-ZINC01805694