MMsINC Database Search


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MMsINC code: MMs02334034

Type: Neutral
Formula: C₁₃H₂₂O₃

SMILES:

O(C(=O)C(O)(\C=C\C)C1CCCCC1)CC

InChI:

InChI=1/C13H22O3/c1-3-10-13(15,12(14)16-4-2)11-8-6-5-7-9-11/h3,10-11,15H,4-9H2,1-2H3/b10-3+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8131 kcal/mol

Physical Properties
Molecular Weight: 226.316 g/mol	logS: -3.12438	SlogP: 2.437	Reactive groups: 0

Topological Properties
Globularity: 0.10626	Sterimol/B1: 2.91351	Sterimol/B2: 3.16343	Sterimol/B3: 3.61516
Sterimol/B4: 7.75666	Sterimol/L: 13.2759

Surface and Volume Properties
Accessible surface: 479.657	Positive charged surface: 360.778	Negative charged surface: 118.879	Volume: 241.75
Hydrophobic surface: 400.884	Hydrophilic surface: 78.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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.