MMsINC Database Search


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MMsINC code: MMs00736641

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)C(O)=O

InChI:

InChI=1/C13H18O4/c1-3-5-8-17-11-7-6-10(13(14)15)9-12(11)16-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6359 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.82645	SlogP: 2.9624	Reactive groups: 0

Topological Properties
Globularity: 0.0221471	Sterimol/B1: 2.379	Sterimol/B2: 2.37938	Sterimol/B3: 5.71482
Sterimol/B4: 5.71803	Sterimol/L: 15.0363

Surface and Volume Properties
Accessible surface: 505.65	Positive charged surface: 354.857	Negative charged surface: 150.792	Volume: 238.875
Hydrophobic surface: 354.266	Hydrophilic surface: 151.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00736642
CHEMBRIDGE-ZINC02890740