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


PUBCHEM-ZINC06067909

 MMsINC code: MMs03520876
Type: Ionized
Formula: C22H29O5-
SMILES:   O(C(=O)CCC(=O)[O-])C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/p-1/t15-,16+,17+,18-,19-,22-/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)=58.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.469 g/mol  logS: -4.57969  SlogP: 2.5701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534698  Sterimol/B1: 2.00312  Sterimol/B2: 4.32964  Sterimol/B3: 4.8354
  Sterimol/B4: 5.07405  Sterimol/L: 20.2143 
 
 Surface and Volume Properties
  Accessible surface: 621.573  Positive charged surface: 418.499  Negative charged surface: 203.074  Volume: 365
  Hydrophobic surface: 434.996  Hydrophilic surface: 186.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03520875
PUBCHEM-ZINC06067909