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


IFLAB-ZINC04353854

 MMsINC code: MMs02045803
Type: Neutral
Formula: C24H27NO5
SMILES:   O1c2c(C=C(c3cc(OC)c(OC)cc3)C1=O)ccc(O)c2CN1CCC(CC1)C
InChI:   InChI=1/C24H27NO5/c1-15-8-10-25(11-9-15)14-19-20(26)6-4-17-12-18(24(27)30-23(17)19)16-5-7-21(28-2)22(13-16)29-3/h4-7,12-13,15,26H,8-11,14H2,1-3H3

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)=125.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.42812  SlogP: 4.3673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663098  Sterimol/B1: 2.38507  Sterimol/B2: 3.33532  Sterimol/B3: 4.21715
  Sterimol/B4: 9.4377  Sterimol/L: 18.3793 
 
 Surface and Volume Properties
  Accessible surface: 689.989  Positive charged surface: 519.892  Negative charged surface: 170.097  Volume: 394.5
  Hydrophobic surface: 569.105  Hydrophilic surface: 120.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02045804
IFLAB-ZINC04353854