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


PUBCHEM-ZINC05832987

 MMsINC code: MMs03406478
Type: Neutral
Formula: C16H25NO2
SMILES:   Oc1c2CCC(N(CCC)CCC)Cc2ccc1O
InChI:   InChI=1/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3/t13-/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)=55.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.0375  SlogP: 3.07704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134256  Sterimol/B1: 2.29165  Sterimol/B2: 3.26791  Sterimol/B3: 4.39519
  Sterimol/B4: 8.63915  Sterimol/L: 13.8987 
 
 Surface and Volume Properties
  Accessible surface: 532.073  Positive charged surface: 385.463  Negative charged surface: 146.609  Volume: 280.375
  Hydrophobic surface: 395.538  Hydrophilic surface: 136.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03406479
PUBCHEM-ZINC05832987