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


NCID-ZINC01602160

 MMsINC code: MMs02255040
Type: Neutral
Formula: C14H15NO3
SMILES:   O=C1N(C2CC(CC2)CO)C(=O)c2c1cccc2
InChI:   InChI=1/C14H15NO3/c16-8-9-5-6-10(7-9)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9-10,16H,5-8H2/t9-,10+/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)=41.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -2.56267  SlogP: 1.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794754  Sterimol/B1: 3.16114  Sterimol/B2: 3.79793  Sterimol/B3: 4.0931
  Sterimol/B4: 4.39656  Sterimol/L: 14.8741 
 
 Surface and Volume Properties
  Accessible surface: 459.191  Positive charged surface: 297.171  Negative charged surface: 162.021  Volume: 233.5
  Hydrophobic surface: 341.346  Hydrophilic surface: 117.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.