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


PUBCHEM-ZINC04202612

 MMsINC code: MMs03098917
Type: Ionized
Formula: C25H20NO5-
SMILES:   Oc1cc2c(CC(N(C2)C(OCC2c3c(-c4c2cccc4)cccc3)=O)C(=O)[O-])cc1
InChI:   InChI=1/C25H21NO5/c27-17-10-9-15-12-23(24(28)29)26(13-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23,27H,12-14H2,(H,28,29)/p-1/t23-/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)=95.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.437 g/mol  logS: -5.83276  SlogP: 3.08427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149543  Sterimol/B1: 3.20938  Sterimol/B2: 4.70584  Sterimol/B3: 5.8989
  Sterimol/B4: 7.66789  Sterimol/L: 16.9821 
 
 Surface and Volume Properties
  Accessible surface: 673.615  Positive charged surface: 354.362  Negative charged surface: 308.748  Volume: 386.625
  Hydrophobic surface: 521.855  Hydrophilic surface: 151.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03098916
PUBCHEM-ZINC04202612