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


PUBCHEM-ZINC03746006

 MMsINC code: MMs03068151
Type: Neutral
Formula: C27H27NO3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O
InChI:   InChI=1/C27H27NO3/c1-2-3-8-19-13-14-25-23(15-19)24(17-26(29)30)27(28-25)21-11-7-12-22(16-21)31-18-20-9-5-4-6-10-20/h4-7,9-16,28H,2-3,8,17-18H2,1H3,(H,29,30)

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)=86.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -7.93869  SlogP: 6.64994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314644  Sterimol/B1: 2.84648  Sterimol/B2: 4.62527  Sterimol/B3: 4.69121
  Sterimol/B4: 6.45615  Sterimol/L: 23.1073 
 
 Surface and Volume Properties
  Accessible surface: 751.52  Positive charged surface: 462.086  Negative charged surface: 286.006  Volume: 420.75
  Hydrophobic surface: 613.71  Hydrophilic surface: 137.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03068152
PUBCHEM-ZINC03746006