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


ENAMINE-ZINC06626727

 MMsINC code: MMs01687610
Type: Ionized
Formula: C20H32NO4+
SMILES:   O(C)c1cc(ccc1OC)COCC(O)C[NH2+]CCC=1CCCCC=1
InChI:   InChI=1/C20H31NO4/c1-23-19-9-8-17(12-20(19)24-2)14-25-15-18(22)13-21-11-10-16-6-4-3-5-7-16/h6,8-9,12,18,21-22H,3-5,7,10-11,13-15H2,1-2H3/p+1/t18-/m0/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)=71.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.479 g/mol  logS: -3.1092  SlogP: 2.3016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377549  Sterimol/B1: 2.30555  Sterimol/B2: 4.62895  Sterimol/B3: 5.5483
  Sterimol/B4: 5.58108  Sterimol/L: 22.1587 
 
 Surface and Volume Properties
  Accessible surface: 709.91  Positive charged surface: 589.402  Negative charged surface: 120.508  Volume: 372.375
  Hydrophobic surface: 616.307  Hydrophilic surface: 93.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01687609
ENAMINE-ZINC06626727