MMsINC Database Search


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MMsINC code: MMs02230946

Type: Ionized
Formula: C₁₆H₂₇O₂-

SMILES:

O=C([O-])CCCCCCCCCCC1CCC=C1

InChI:

InChI=1/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1265 kcal/mol

Physical Properties
Molecular Weight: 251.39 g/mol	logS: -5.48746	SlogP: 3.6035	Reactive groups: 0

Topological Properties
Globularity: 0.0204146	Sterimol/B1: 2.62015	Sterimol/B2: 3.16894	Sterimol/B3: 3.17416
Sterimol/B4: 3.52284	Sterimol/L: 21.2945

Surface and Volume Properties
Accessible surface: 591.94	Positive charged surface: 433.074	Negative charged surface: 158.867	Volume: 285.5
Hydrophobic surface: 457.729	Hydrophilic surface: 134.211

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

search links for this molecule:

Parent related molecule:

MMs02230945
NCID-ZINC01570657