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


FDA-ZINC02005548

 MMsINC code: MMs01725732
Type: Neutral
Formula: C12H18N2O3
SMILES:   O=C1NC(=O)NC(=O)C1(C(CCC)C)CC=C
InChI:   InChI=1/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1

Download   format file 
Drug Similarity  
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)=5.73051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -3.55197  SlogP: 1.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189941  Sterimol/B1: 3.43617  Sterimol/B2: 4.16356  Sterimol/B3: 4.50214
  Sterimol/B4: 5.02054  Sterimol/L: 12.0625 
 
 Surface and Volume Properties
  Accessible surface: 440.09  Positive charged surface: 262.094  Negative charged surface: 177.996  Volume: 228.75
  Hydrophobic surface: 208.33  Hydrophilic surface: 231.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.