MMsINC Database Search


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MMsINC code: MMs00869281

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C17H22O3/c1-4-5-6-7-8-14-11(2)13-9-10-15(18)12(3)16(13)20-17(14)19/h9-10,18H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8661 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -5.49297	SlogP: 4.36352	Reactive groups: 0

Topological Properties
Globularity: 0.052507	Sterimol/B1: 2.30116	Sterimol/B2: 4.04394	Sterimol/B3: 4.77753
Sterimol/B4: 4.88799	Sterimol/L: 17.6237

Surface and Volume Properties
Accessible surface: 538.012	Positive charged surface: 366.635	Negative charged surface: 171.376	Volume: 283.5
Hydrophobic surface: 422.998	Hydrophilic surface: 115.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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.