MMsINC Database Search


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MMsINC code: MMs03264038

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

Oc1ccc(cc1C(=O)C(CCCC)CC)C

InChI:

InChI=1/C15H22O2/c1-4-6-7-12(5-2)15(17)13-10-11(3)8-9-14(13)16/h8-10,12,16H,4-7H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0245 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.27354	SlogP: 4.09972	Reactive groups: 0

Topological Properties
Globularity: 0.0997674	Sterimol/B1: 2.36542	Sterimol/B2: 3.63061	Sterimol/B3: 4.9575
Sterimol/B4: 5.60143	Sterimol/L: 14.8992

Surface and Volume Properties
Accessible surface: 484.955	Positive charged surface: 334.444	Negative charged surface: 150.511	Volume: 254.875
Hydrophobic surface: 382.955	Hydrophilic surface: 102

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.