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


IBS-ZINC02157501

 MMsINC code: MMs01797071
Type: Neutral
Formula: C23H31NO3
SMILES:   O1C2C(C(CNCCc3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C23H31NO3/c1-15-7-6-10-17-13-19-20(21(25)23(15,17)2)18(22(26)27-19)14-24-12-11-16-8-4-3-5-9-16/h3-5,8-10,15,18-21,24-25H,6-7,11-14H2,1-2H3/t15-,18-,19+,20+,21+,23+/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)=109.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -3.45497  SlogP: 3.10367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125155  Sterimol/B1: 2.18879  Sterimol/B2: 2.69573  Sterimol/B3: 5.74593
  Sterimol/B4: 8.54649  Sterimol/L: 16.6493 
 
 Surface and Volume Properties
  Accessible surface: 625.651  Positive charged surface: 425.581  Negative charged surface: 200.07  Volume: 373.75
  Hydrophobic surface: 487.156  Hydrophilic surface: 138.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs01797072
IBS-ZINC02157501