MMsINC Database Search


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MMsINC code: MMs00759982

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O1c2c(ccc(OC3CCCCC3=O)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C18H20O4/c1-10-11(2)18(20)22-17-12(3)15(9-8-13(10)17)21-16-7-5-4-6-14(16)19/h8-9,16H,4-7H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9514 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.29662	SlogP: 3.59792	Reactive groups: 0

Topological Properties
Globularity: 0.043263	Sterimol/B1: 2.04344	Sterimol/B2: 3.00752	Sterimol/B3: 4.01731
Sterimol/B4: 7.32976	Sterimol/L: 15.9597

Surface and Volume Properties
Accessible surface: 537.434	Positive charged surface: 345.353	Negative charged surface: 192.082	Volume: 290.375
Hydrophobic surface: 454.194	Hydrophilic surface: 83.24

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