MMsINC Database Search


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MMsINC code: MMs03171205

Type: Ionized
Formula: C₁₂H₁₉O₂-

SMILES:

O=C([O-])/C/1=C\CCCCCCCCC\1

InChI:

InChI=1/C12H20O2/c13-12(14)11-9-7-5-3-1-2-4-6-8-10-11/h9H,1-8,10H2,(H,13,14)/p-1/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8204 kcal/mol

Physical Properties
Molecular Weight: 195.282 g/mol	logS: -4.19491	SlogP: 2.1872	Reactive groups: 0

Topological Properties
Globularity: 0.267502	Sterimol/B1: 2.35387	Sterimol/B2: 3.59225	Sterimol/B3: 3.69842
Sterimol/B4: 7.7673	Sterimol/L: 10.1448

Surface and Volume Properties
Accessible surface: 393.241	Positive charged surface: 277.907	Negative charged surface: 115.334	Volume: 214.125
Hydrophobic surface: 315.893	Hydrophilic surface: 77.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03171204
PUBCHEM-ZINC04786787