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


CHEMBRIDGE-ZINC03001330

 MMsINC code: MMs00750027
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CCCNCCO)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C15H25NO2/c1-3-13(2)14-5-7-15(8-6-14)18-12-4-9-16-10-11-17/h5-8,13,16-17H,3-4,9-12H2,1-2H3/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)=49.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -3.22101  SlogP: 2.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031588  Sterimol/B1: 2.28483  Sterimol/B2: 2.4772  Sterimol/B3: 4.71591
  Sterimol/B4: 5.58719  Sterimol/L: 18.9498 
 
 Surface and Volume Properties
  Accessible surface: 563.654  Positive charged surface: 426.763  Negative charged surface: 136.891  Volume: 278.125
  Hydrophobic surface: 444.965  Hydrophilic surface: 118.689
 
 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


MMs00750028
CHEMBRIDGE-ZINC03001330