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


PUBCHEM-ZINC02025577

 MMsINC code: MMs02857708
Type: Neutral
Formula: C10H15NO3
SMILES:   Oc1cc(ccc1O)C(O)CNCC
InChI:   InChI=1/C10H15NO3/c1-2-11-6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10-14H,2,6H2,1H3/t10-/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)=47.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.52615  SlogP: 0.8362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616929  Sterimol/B1: 2.72262  Sterimol/B2: 3.64093  Sterimol/B3: 3.66879
  Sterimol/B4: 4.08262  Sterimol/L: 14.2005 
 
 Surface and Volume Properties
  Accessible surface: 421.221  Positive charged surface: 292.876  Negative charged surface: 128.345  Volume: 196.375
  Hydrophobic surface: 249.138  Hydrophilic surface: 172.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02857709
PUBCHEM-ZINC02025577