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


IBS-ZINC02312606

 MMsINC code: MMs01829845
Type: Neutral
Formula: C19H24NO4P
SMILES:   P(O)(=O)(C(NCc1ccccc1)c1ccccc1)CCC(OCC)=O
InChI:   InChI=1/C19H24NO4P/c1-2-24-18(21)13-14-25(22,23)19(17-11-7-4-8-12-17)20-15-16-9-5-3-6-10-16/h3-12,19-20H,2,13-15H2,1H3,(H,22,23)/t19-/m1/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)=73.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.378 g/mol  logS: -2.81241  SlogP: 2.9903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0512973  Sterimol/B1: 3.34146  Sterimol/B2: 3.40343  Sterimol/B3: 3.89161
  Sterimol/B4: 8.60275  Sterimol/L: 19.6732 
 
 Surface and Volume Properties
  Accessible surface: 662.086  Positive charged surface: 408.163  Negative charged surface: 253.924  Volume: 352
  Hydrophobic surface: 531.538  Hydrophilic surface: 130.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01829846
IBS-ZINC02312606