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


CHEMSTAR-ZINC04182195

 MMsINC code: MMs01111005
Type: Neutral
Formula: C27H17Cl2NO5
SMILES:   Clc1ccc(Cl)cc1N1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2ccc(cc2
)C)C1=O
InChI:   InChI=1/C27H17Cl2NO5/c1-13-6-8-14(9-7-13)22-20-21(26(34)30(25(20)33)19-12-15(28)10-11-18(19)29)27(35-22)23(31)16-4-2-3-5-17(16)24(27)32/h2-12,20-22H,1H3/t20-,21-,22-/m0/s1

Download   format file 
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)=129.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.341 g/mol  logS: -8.08497  SlogP: 5.09242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148797  Sterimol/B1: 2.51441  Sterimol/B2: 3.75415  Sterimol/B3: 6.31532
  Sterimol/B4: 10.0553  Sterimol/L: 16.411 
 
 Surface and Volume Properties
  Accessible surface: 689.265  Positive charged surface: 305.634  Negative charged surface: 383.631  Volume: 426.25
  Hydrophobic surface: 597.275  Hydrophilic surface: 91.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.