MMsINC Database Search


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MMsINC code: MMs03026602

Type: Ionized
Formula: C₁₆H₂₅O₂-

SMILES:

O=C([O-])C(C)C=1CCC(CC=1)C1(CCCCC1)C

InChI:

InChI=1/C16H26O2/c1-12(15(17)18)13-6-8-14(9-7-13)16(2)10-4-3-5-11-16/h6,12,14H,3-5,7-11H2,1-2H3,(H,17,18)/p-1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9603 kcal/mol

Physical Properties
Molecular Weight: 249.374 g/mol	logS: -5.52045	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.123744	Sterimol/B1: 2.33414	Sterimol/B2: 3.57716	Sterimol/B3: 4.11909
Sterimol/B4: 5.38372	Sterimol/L: 14.3072

Surface and Volume Properties
Accessible surface: 489.705	Positive charged surface: 346.672	Negative charged surface: 143.033	Volume: 270.75
Hydrophobic surface: 369.902	Hydrophilic surface: 119.803

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

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:

MMs03026601
PUBCHEM-ZINC03628350