MMsINC Database Search


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MMsINC code: MMs03176021

Type: Neutral
Formula: C₁₂H₂₂O₃

SMILES:

O(C(=O)C(\C=C\C(O)CCCCC)C)C

InChI:

InChI=1/C12H22O3/c1-4-5-6-7-11(13)9-8-10(2)12(14)15-3/h8-11,13H,4-7H2,1-3H3/b9-8+/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.106 kcal/mol

Physical Properties
Molecular Weight: 214.305 g/mol	logS: -2.46032	SlogP: 2.2929	Reactive groups: 0

Topological Properties
Globularity: 0.0379196	Sterimol/B1: 2.944	Sterimol/B2: 3.36642	Sterimol/B3: 3.72268
Sterimol/B4: 3.74649	Sterimol/L: 17.9962

Surface and Volume Properties
Accessible surface: 503.514	Positive charged surface: 390.351	Negative charged surface: 113.163	Volume: 234.5
Hydrophobic surface: 378.579	Hydrophilic surface: 124.935

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

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.