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


IBS-ZINC02156506

 MMsINC code: MMs01796863
Type: Neutral
Formula: C23H31NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(O)=O)C)c2C)C(=CC1=O)CCCC
InChI:   InChI=1/C23H31NO6/c1-5-7-9-16-13-20(25)30-21-14(3)19(12-11-17(16)21)29-15(4)22(26)24-18(23(27)28)10-8-6-2/h11-13,15,18H,5-10H2,1-4H3,(H,24,26)(H,27,28)/t15-,18+/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)=96.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.502 g/mol  logS: -6.91295  SlogP: 4.01452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891742  Sterimol/B1: 2.47949  Sterimol/B2: 4.84409  Sterimol/B3: 5.69666
  Sterimol/B4: 9.59073  Sterimol/L: 18.5673 
 
 Surface and Volume Properties
  Accessible surface: 742.8  Positive charged surface: 489.613  Negative charged surface: 253.187  Volume: 410.5
  Hydrophobic surface: 500.991  Hydrophilic surface: 241.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01796864
IBS-ZINC02156506