MMsINC Database Search


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MMsINC code: MMs00703131

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(ccc(OCCC)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C16H18O5/c1-4-7-20-11-5-6-12-10(2)13(9-15(17)19-3)16(18)21-14(12)8-11/h5-6,8H,4,7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6498 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -3.98044	SlogP: 2.731	Reactive groups: 1

Topological Properties
Globularity: 0.0479118	Sterimol/B1: 3.19182	Sterimol/B2: 3.47621	Sterimol/B3: 3.78362
Sterimol/B4: 5.00978	Sterimol/L: 18.7439

Surface and Volume Properties
Accessible surface: 541.809	Positive charged surface: 368.237	Negative charged surface: 173.572	Volume: 276.375
Hydrophobic surface: 426.723	Hydrophilic surface: 115.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.