MMsINC Database Search


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MMsINC code: MMs02280250

Type: Ionized
Formula: C₁₅H₂₁O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9439 kcal/mol

Physical Properties
Molecular Weight: 249.33 g/mol	logS: -4.1846	SlogP: 2.32817	Reactive groups: 0

Topological Properties
Globularity: 0.041397	Sterimol/B1: 2.45598	Sterimol/B2: 3.55486	Sterimol/B3: 3.58349
Sterimol/B4: 6.09335	Sterimol/L: 19.0282

Surface and Volume Properties
Accessible surface: 542.768	Positive charged surface: 380.43	Negative charged surface: 162.338	Volume: 265.25
Hydrophobic surface: 436.646	Hydrophilic surface: 106.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02280249
NCID-ZINC01637183