logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC02250490

 MMsINC code: MMs00705373
Type: Ionized
Formula: C17H30NO3-
SMILES:   O=C(NC1CCCCC1)CC(C(CCC(C)C)C(=O)[O-])C
InChI:   InChI=1/C17H31NO3/c1-12(2)9-10-15(17(20)21)13(3)11-16(19)18-14-7-5-4-6-8-14/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)/p-1/t13-,15+/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=20.1392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -4.23402  SlogP: 2.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641763  Sterimol/B1: 2.16615  Sterimol/B2: 2.78833  Sterimol/B3: 4.64062
  Sterimol/B4: 7.52111  Sterimol/L: 17.5681 
 
 Surface and Volume Properties
  Accessible surface: 602.333  Positive charged surface: 433.157  Negative charged surface: 169.175  Volume: 316.875
  Hydrophobic surface: 440.224  Hydrophilic surface: 162.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00705372
CHEMBRIDGE-ZINC02250490