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


PUBCHEM-ZINC04831158

 MMsINC code: MMs03176998
Type: Neutral
Formula: C18H21NO3
SMILES:   O=C1N2C3C(CC1)CCCC3(c1c2cccc1)CCC(O)=O
InChI:   InChI=1/C18H21NO3/c20-15-8-7-12-4-3-10-18(11-9-16(21)22)13-5-1-2-6-14(13)19(15)17(12)18/h1-2,5-6,12,17H,3-4,7-11H2,(H,21,22)/t12-,17-,18-/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)=116.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.86996  SlogP: 3.0983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395011  Sterimol/B1: 3.39478  Sterimol/B2: 3.65956  Sterimol/B3: 5.2924
  Sterimol/B4: 6.96598  Sterimol/L: 11.5156 
 
 Surface and Volume Properties
  Accessible surface: 491.143  Positive charged surface: 318.383  Negative charged surface: 172.761  Volume: 285.375
  Hydrophobic surface: 359.509  Hydrophilic surface: 131.634
 
 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


MMs03176999
PUBCHEM-ZINC04831158