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


CHEMDIV-ZINC02497319

 MMsINC code: MMs00881769
Type: Neutral
Formula: C20H19NO4
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)NCCO)cccc3
InChI:   InChI=1/C20H19NO4/c22-10-9-21-19(23)17-15-11-5-1-3-7-13(11)16(18(17)20(24)25)14-8-4-2-6-12(14)15/h1-8,15-18,22H,9-10H2,(H,21,23)(H,24,25)/t15-,16+,17-,18-/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)=76.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -2.72203  SlogP: 1.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228883  Sterimol/B1: 2.49661  Sterimol/B2: 4.35061  Sterimol/B3: 4.45571
  Sterimol/B4: 8.93739  Sterimol/L: 14.3395 
 
 Surface and Volume Properties
  Accessible surface: 563.204  Positive charged surface: 364.062  Negative charged surface: 199.142  Volume: 313.625
  Hydrophobic surface: 416.238  Hydrophilic surface: 146.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00881770
CHEMDIV-ZINC02497319