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


PUBCHEM-ZINC05242745

 MMsINC code: MMs03227052
Type: Neutral
Formula: C20H25NO3
SMILES:   o1nc2c(C(C(C(=O)C)C(O)(C2)C)c2ccc(cc2)C(C)C)c1C
InChI:   InChI=1/C20H25NO3/c1-11(2)14-6-8-15(9-7-14)18-17-13(4)24-21-16(17)10-20(5,23)19(18)12(3)22/h6-9,11,18-19,23H,10H2,1-5H3/t18-,19+,20-/m1/s1

Download   format file 
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)=96.5422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -4.08312  SlogP: 3.75059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123174  Sterimol/B1: 2.24017  Sterimol/B2: 3.4702  Sterimol/B3: 4.2667
  Sterimol/B4: 8.64968  Sterimol/L: 14.5216 
 
 Surface and Volume Properties
  Accessible surface: 558.568  Positive charged surface: 355.313  Negative charged surface: 203.255  Volume: 327.25
  Hydrophobic surface: 421.75  Hydrophilic surface: 136.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.