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


NCID-ZINC04635545

 MMsINC code: MMs02392359
Type: Neutral
Formula: C12H17NO3
SMILES:   Oc1cc(ccc1O)C(O)C1NCCCC1
InChI:   InChI=1/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12-/m1/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)=58.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -0.95309  SlogP: 1.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130711  Sterimol/B1: 3.03212  Sterimol/B2: 3.17829  Sterimol/B3: 4.40843
  Sterimol/B4: 4.5283  Sterimol/L: 12.9667 
 
 Surface and Volume Properties
  Accessible surface: 432.989  Positive charged surface: 310.451  Negative charged surface: 122.538  Volume: 215.5
  Hydrophobic surface: 296.027  Hydrophilic surface: 136.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02392360
NCID-ZINC04635545