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


IBS-ZINC01251368

 MMsINC code: MMs01764248
Type: Ionized
Formula: C27H21N2O5-
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(C(=O)[O-])c2CCCN2C(=O)c3c(cccc3)C2=
O)cc1
InChI:   InChI=1/C27H22N2O5/c30-25-20-9-4-5-10-21(20)26(31)29(25)14-6-11-19-22-15-18(34-16-17-7-2-1-3-8-17)12-13-23(22)28-24(19)27(32)33/h1-5,7-10,12-13,15,28H,6,11,14,16H2,(H,32,33)/p-1

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)=62.6971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.474 g/mol  logS: -6.45682  SlogP: 3.60557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611617  Sterimol/B1: 2.72885  Sterimol/B2: 3.25387  Sterimol/B3: 4.34142
  Sterimol/B4: 11.8672  Sterimol/L: 18.8947 
 
 Surface and Volume Properties
  Accessible surface: 757.588  Positive charged surface: 409.69  Negative charged surface: 342.494  Volume: 423.625
  Hydrophobic surface: 571.241  Hydrophilic surface: 186.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01764247
IBS-ZINC01251368