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


CHEMDIV-ZINC05184973

 MMsINC code: MMs00994578
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1N(C(CC)C)C(CC1)C(O)=O
InChI:   InChI=1/C9H15NO3/c1-3-6(2)10-7(9(12)13)4-5-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)/t6-,7-/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)=23.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.74168  SlogP: 0.8605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349289  Sterimol/B1: 2.4102  Sterimol/B2: 2.47892  Sterimol/B3: 5.18984
  Sterimol/B4: 5.39808  Sterimol/L: 9.69448 
 
 Surface and Volume Properties
  Accessible surface: 372.224  Positive charged surface: 246.665  Negative charged surface: 125.558  Volume: 183.625
  Hydrophobic surface: 225.529  Hydrophilic surface: 146.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00994579
CHEMDIV-ZINC05184973