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


PUBCHEM-ZINC05453658

 MMsINC code: MMs03273613
Type: Neutral
Formula: C25H35NO3
SMILES:   O1CCN(CC1)CC(C(O)(c1ccccc1)c1ccccc1)COCCC(C)C
InChI:   InChI=1/C25H35NO3/c1-21(2)13-16-29-20-24(19-26-14-17-28-18-15-26)25(27,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,24,27H,13-20H2,1-2H3/t24-/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)=123.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.559 g/mol  logS: -4.89156  SlogP: 4.2451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137809  Sterimol/B1: 3.96645  Sterimol/B2: 4.18764  Sterimol/B3: 4.53162
  Sterimol/B4: 8.92531  Sterimol/L: 16.6088 
 
 Surface and Volume Properties
  Accessible surface: 686.707  Positive charged surface: 494.075  Negative charged surface: 192.631  Volume: 419.875
  Hydrophobic surface: 615.501  Hydrophilic surface: 71.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03273614
PUBCHEM-ZINC05453658