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


ENAMINE-ZINC05078544

 MMsINC code: MMs01584464
Type: Neutral
Formula: C17H23NO4
SMILES:   Oc1ccccc1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C17H23NO4/c1-11-6-5-8-14(12(11)2)18-16(20)10-22-17(21)13-7-3-4-9-15(13)19/h3-4,7,9,11-12,14,19H,5-6,8,10H2,1-2H3,(H,18,20)/t11-,12+,14+/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)=67.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -3.76536  SlogP: 2.4899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422262  Sterimol/B1: 2.91101  Sterimol/B2: 3.11199  Sterimol/B3: 4.15358
  Sterimol/B4: 5.24918  Sterimol/L: 18.1019 
 
 Surface and Volume Properties
  Accessible surface: 574.592  Positive charged surface: 388.191  Negative charged surface: 186.401  Volume: 302
  Hydrophobic surface: 423.668  Hydrophilic surface: 150.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.