MMsINC Database Search


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MMsINC code: MMs00442095

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O1CCCC1COc1cc(ccc1)C=O

InChI:

InChI=1/C12H14O3/c13-8-10-3-1-4-11(7-10)15-9-12-5-2-6-14-12/h1,3-4,7-8,12H,2,5-6,9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7146 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.13639	SlogP: 2.0569	Reactive groups: 1

Topological Properties
Globularity: 0.0338372	Sterimol/B1: 2.53453	Sterimol/B2: 2.79895	Sterimol/B3: 3.2652
Sterimol/B4: 5.72143	Sterimol/L: 14.6834

Surface and Volume Properties
Accessible surface: 433.172	Positive charged surface: 299.707	Negative charged surface: 133.465	Volume: 205.25
Hydrophobic surface: 352.192	Hydrophilic surface: 80.98

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.