MMsINC Database Search


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MMsINC code: MMs01744164

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

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

InChI:

InChI=1/C16H18O4/c1-9(2)7-14-10(3)13-6-5-12(19-11(4)17)8-15(13)20-16(14)18/h5-6,8-9H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0882 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -5.01753	SlogP: 3.3505	Reactive groups: 0

Topological Properties
Globularity: 0.035757	Sterimol/B1: 2.12338	Sterimol/B2: 3.01234	Sterimol/B3: 3.29275
Sterimol/B4: 6.37405	Sterimol/L: 16.3446

Surface and Volume Properties
Accessible surface: 506.188	Positive charged surface: 300.315	Negative charged surface: 205.873	Volume: 265.625
Hydrophobic surface: 383.5	Hydrophilic surface: 122.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.