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MMsINC code: MMs00422918

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C)c1cc2CCCc2cc1CCC(O)=O

InChI:

InChI=1/C13H16O3/c1-16-12-8-10-4-2-3-9(10)7-11(12)5-6-13(14)15/h7-8H,2-6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5683 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.70907	SlogP: 2.20101	Reactive groups: 0

Topological Properties
Globularity: 0.0650165	Sterimol/B1: 2.18209	Sterimol/B2: 2.80292	Sterimol/B3: 3.07761
Sterimol/B4: 7.49371	Sterimol/L: 13.7486

Surface and Volume Properties
Accessible surface: 455.313	Positive charged surface: 329.429	Negative charged surface: 125.884	Volume: 219.875
Hydrophobic surface: 354.277	Hydrophilic surface: 101.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00422919
ASINEX-ZINC04985971