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


NCID-ZINC01631054

 MMsINC code: MMs02276120
Type: Ionized
Formula: C9H16NO4-
SMILES:   O=C([O-])C([NH3+])C(CC(C)C)CC(=O)[O-]
InChI:   InChI=1/C9H17NO4/c1-5(2)3-6(4-7(11)12)8(10)9(13)14/h5-6,8H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/p-1/t6-,8+/m1/s1

Download   format file 
Drug Similarity  |  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)=19.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.60121  SlogP: -2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338247  Sterimol/B1: 2.76631  Sterimol/B2: 4.88469  Sterimol/B3: 4.9431
  Sterimol/B4: 5.41208  Sterimol/L: 9.55098 
 
 Surface and Volume Properties
  Accessible surface: 394.41  Positive charged surface: 233.189  Negative charged surface: 161.221  Volume: 193.875
  Hydrophobic surface: 154.098  Hydrophilic surface: 240.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02276119
NCID-ZINC01631054