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


PUBCHEM-ZINC02020572

 MMsINC code: MMs02855877
Type: Neutral
Formula: C15H21NO3
SMILES:   O=C1N(CCC1)C1C2CC3(CC1CC(C3)C2)C(O)=O
InChI:   InChI=1/C15H21NO3/c17-12-2-1-3-16(12)13-10-4-9-5-11(13)8-15(6-9,7-10)14(18)19/h9-11,13H,1-8H2,(H,18,19)/t9-,10-,11+,13-,15-

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)=55.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -1.51434  SlogP: 1.8883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184058  Sterimol/B1: 3.15877  Sterimol/B2: 3.23996  Sterimol/B3: 4.53587
  Sterimol/B4: 4.64304  Sterimol/L: 13.1712 
 
 Surface and Volume Properties
  Accessible surface: 436.522  Positive charged surface: 321.864  Negative charged surface: 114.658  Volume: 247
  Hydrophobic surface: 324.714  Hydrophilic surface: 111.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02855878
PUBCHEM-ZINC02020572