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


AURORAFEINCHEMIE-ZINC06664752

 MMsINC code: MMs00477543
Type: Tautomer
Formula: C21H27NO3
SMILES:   OC=1N(C2C(CCCC2)C(=O)C=1C(=O)CCCCC)c1ccccc1
InChI:   InChI=1/C21H27NO3/c1-2-3-5-14-18(23)19-20(24)16-12-8-9-13-17(16)22(21(19)25)15-10-6-4-7-11-15/h4,6-7,10-11,16-17,25H,2-3,5,8-9,12-14H2,1H3/t16-,17+/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)=70.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -5.14992  SlogP: 4.5535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532212  Sterimol/B1: 3.21666  Sterimol/B2: 3.97459  Sterimol/B3: 5.60772
  Sterimol/B4: 6.56568  Sterimol/L: 18.1966 
 
 Surface and Volume Properties
  Accessible surface: 613.102  Positive charged surface: 427.757  Negative charged surface: 185.345  Volume: 342.375
  Hydrophobic surface: 530.201  Hydrophilic surface: 82.901
 
 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:  
   
Parent related molecule:


MMs00477542
AURORAFEINCHEMIE-ZINC06664752