MMsINC Database Search


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MMsINC code: MMs01753587

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

o1c(ccc1COc1ccc(cc1)C(CC)C)C(OC)=O

InChI:

InChI=1/C17H20O4/c1-4-12(2)13-5-7-14(8-6-13)20-11-15-9-10-16(21-15)17(18)19-3/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5706 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -5.50896	SlogP: 4.4251	Reactive groups: 0

Topological Properties
Globularity: 0.0395277	Sterimol/B1: 2.99817	Sterimol/B2: 4.17391	Sterimol/B3: 4.30888
Sterimol/B4: 4.99985	Sterimol/L: 18.857

Surface and Volume Properties
Accessible surface: 573.543	Positive charged surface: 380.099	Negative charged surface: 193.444	Volume: 290.875
Hydrophobic surface: 464.389	Hydrophilic surface: 109.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.