MMsINC Database Search


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MMsINC code: MMs00743109

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O1c2c(ccc(OCCCC)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C17H22O3/c1-5-7-10-19-15-9-8-14-11(3)13(6-2)17(18)20-16(14)12(15)4/h8-9H,5-7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5237 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -4.88862	SlogP: 4.27642	Reactive groups: 0

Topological Properties
Globularity: 0.0244833	Sterimol/B1: 2.79471	Sterimol/B2: 2.94256	Sterimol/B3: 3.97018
Sterimol/B4: 5.17032	Sterimol/L: 17.9318

Surface and Volume Properties
Accessible surface: 544.539	Positive charged surface: 366.741	Negative charged surface: 177.797	Volume: 285.125
Hydrophobic surface: 450.87	Hydrophilic surface: 93.669

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.