MMsINC Database Search


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MMsINC code: MMs02334232

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C(CCC)CCC)C(=O)C(O)c1ccccc1

InChI:

InChI=1/C15H22O3/c1-3-8-13(9-4-2)18-15(17)14(16)12-10-6-5-7-11-12/h5-7,10-11,13-14,16H,3-4,8-9H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0134 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.65247	SlogP: 3.3275	Reactive groups: 0

Topological Properties
Globularity: 0.205116	Sterimol/B1: 2.23951	Sterimol/B2: 3.52806	Sterimol/B3: 5.12937
Sterimol/B4: 7.90074	Sterimol/L: 13.4814

Surface and Volume Properties
Accessible surface: 509.361	Positive charged surface: 343.328	Negative charged surface: 166.033	Volume: 266.75
Hydrophobic surface: 404.87	Hydrophilic surface: 104.491

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.