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


ENAMINE-ZINC02652770

 MMsINC code: MMs01276549
Type: Neutral
Formula: C23H33NO5
SMILES:   O(C)c1ccc(cc1C(OC)=O)CNCC(O)COCC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C23H33NO5/c1-23(2)17-7-6-16(20(23)10-17)13-29-14-18(25)12-24-11-15-5-8-21(27-3)19(9-15)22(26)28-4/h5-6,8-9,17-18,20,24-25H,7,10-14H2,1-4H3/t17-,18+,20-/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)=133.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.519 g/mol  logS: -4.71319  SlogP: 3.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480815  Sterimol/B1: 4.07542  Sterimol/B2: 4.37151  Sterimol/B3: 4.45552
  Sterimol/B4: 6.44768  Sterimol/L: 21.7848 
 
 Surface and Volume Properties
  Accessible surface: 756.147  Positive charged surface: 539.797  Negative charged surface: 140.544  Volume: 409.125
  Hydrophobic surface: 604.644  Hydrophilic surface: 151.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01276550
ENAMINE-ZINC02652770