MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02659347

Type: Ionized
Formula: C₁₆H₂₅O₂-

SMILES:

O=C([O-])C=1CCC(CC=1)C1CCC(CC1)CCC

InChI:

InChI=1/C16H26O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h10,12-14H,2-9,11H2,1H3,(H,17,18)/p-1/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4477 kcal/mol

Physical Properties
Molecular Weight: 249.374 g/mol	logS: -6.15375	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0383571	Sterimol/B1: 2.91495	Sterimol/B2: 3.0078	Sterimol/B3: 3.26553
Sterimol/B4: 4.26333	Sterimol/L: 17.3229

Surface and Volume Properties
Accessible surface: 510.8	Positive charged surface: 370.239	Negative charged surface: 140.561	Volume: 273.625
Hydrophobic surface: 380.154	Hydrophilic surface: 130.646

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:

MMs02659346
PUBCHEM-ZINC00341470