MMsINC Database Search


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

MMsINC code: MMs02341392

Type: Ionized
Formula: C₁₃H₁₅O₂-

SMILES:

O=C([O-])c1cc(ccc1)C1CCCCC1

InChI:

InChI=1/C13H16O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8563 kcal/mol

Physical Properties
Molecular Weight: 203.261 g/mol	logS: -4.56271	SlogP: 2.0978	Reactive groups: 0

Topological Properties
Globularity: 0.133572	Sterimol/B1: 2.54088	Sterimol/B2: 3.63847	Sterimol/B3: 3.65288
Sterimol/B4: 6.40052	Sterimol/L: 13.3719

Surface and Volume Properties
Accessible surface: 417.816	Positive charged surface: 254.892	Negative charged surface: 162.924	Volume: 210.625
Hydrophobic surface: 329.857	Hydrophilic surface: 87.959

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:

MMs02341391
NCID-ZINC01715564