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


CHEMBLOCK-ZINC00990705

 MMsINC code: MMs00510116
Type: Neutral
Formula: C21H23NO4
SMILES:   O(c1cc(ccc1)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C21H23NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3,(H,22,23)(H,24,25)/t18-,19+/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)=87.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.93522  SlogP: 4.61682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538413  Sterimol/B1: 2.99373  Sterimol/B2: 4.34494  Sterimol/B3: 4.40068
  Sterimol/B4: 5.58718  Sterimol/L: 18.2041 
 
 Surface and Volume Properties
  Accessible surface: 608.658  Positive charged surface: 394.438  Negative charged surface: 214.219  Volume: 338.75
  Hydrophobic surface: 510.279  Hydrophilic surface: 98.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00510117
CHEMBLOCK-ZINC00990705