MMsINC Database Search


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MMsINC code: MMs02280249

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C)c1cc(ccc1)CCCCCCCC(O)=O

InChI:

InChI=1/C15H22O3/c1-18-14-10-7-9-13(12-14)8-5-3-2-4-6-11-15(16)17/h7,9-10,12H,2-6,8,11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4085 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.92415	SlogP: 3.66287	Reactive groups: 0

Topological Properties
Globularity: 0.0395446	Sterimol/B1: 2.39532	Sterimol/B2: 3.32879	Sterimol/B3: 3.48807
Sterimol/B4: 5.88226	Sterimol/L: 19.0982

Surface and Volume Properties
Accessible surface: 547.012	Positive charged surface: 399.19	Negative charged surface: 147.822	Volume: 264.75
Hydrophobic surface: 436.911	Hydrophilic surface: 110.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02280250
NCID-ZINC01637183