MMsINC Database Search


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

MMsINC code: MMs01247560

Type: Ionized
Formula: C₁₂H₁₅O₂-

SMILES:

O=C([O-])Cc1ccc(cc1)CCCC

InChI:

InChI=1/C12H16O2/c1-2-3-4-10-5-7-11(8-6-10)9-12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3686 kcal/mol

Physical Properties
Molecular Weight: 191.25 g/mol	logS: -3.69578	SlogP: 1.32154	Reactive groups: 0

Topological Properties
Globularity: 0.0664144	Sterimol/B1: 2.12926	Sterimol/B2: 3.64064	Sterimol/B3: 3.64242
Sterimol/B4: 3.97814	Sterimol/L: 14.5841

Surface and Volume Properties
Accessible surface: 431.792	Positive charged surface: 261.766	Negative charged surface: 170.025	Volume: 204.625
Hydrophobic surface: 322.45	Hydrophilic surface: 109.342

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:

MMs01247559
ENAMINE-ZINC02022909