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


NCID-ZINC04897368

 MMsINC code: MMs02414390
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1NC(C(O)=O)C(C1)CCCC
InChI:   InChI=1/C9H15NO3/c1-2-3-4-6-5-7(11)10-8(6)9(12)13/h6,8H,2-5H2,1H3,(H,10,11)(H,12,13)/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)=24.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -1.73891  SlogP: 0.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129714  Sterimol/B1: 3.05154  Sterimol/B2: 3.39766  Sterimol/B3: 4.44735
  Sterimol/B4: 4.95283  Sterimol/L: 11.1515 
 
 Surface and Volume Properties
  Accessible surface: 387.706  Positive charged surface: 264.987  Negative charged surface: 122.719  Volume: 179.375
  Hydrophobic surface: 203.362  Hydrophilic surface: 184.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02414391
NCID-ZINC04897368