MMsINC Database Search


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MMsINC code: MMs00465659

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

O(C)c1ccc(cc1)CC(O)CCCCCC

InChI:

InChI=1/C15H24O2/c1-3-4-5-6-7-14(16)12-13-8-10-15(17-2)11-9-13/h8-11,14,16H,3-7,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7335 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -3.85761	SlogP: 3.56897	Reactive groups: 0

Topological Properties
Globularity: 0.0420788	Sterimol/B1: 2.50397	Sterimol/B2: 2.87017	Sterimol/B3: 4.1738
Sterimol/B4: 4.85973	Sterimol/L: 19.0368

Surface and Volume Properties
Accessible surface: 532.594	Positive charged surface: 401.39	Negative charged surface: 131.204	Volume: 265.75
Hydrophobic surface: 466.595	Hydrophilic surface: 65.999

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.