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


CHEMBRIDGE-ZINC02601590

 MMsINC code: MMs00712647
Type: Ionized
Formula: C16H28NO3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])C1CCC(CC1)CCCC
InChI:   InChI=1/C16H29NO3/c1-4-5-6-12-7-9-13(10-8-12)15(18)17-14(11(2)3)16(19)20/h11-14H,4-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t12-,13+,14-/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)=32.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -4.66555  SlogP: 1.8737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772761  Sterimol/B1: 3.10896  Sterimol/B2: 3.64834  Sterimol/B3: 4.34423
  Sterimol/B4: 6.11023  Sterimol/L: 17.2844 
 
 Surface and Volume Properties
  Accessible surface: 563.016  Positive charged surface: 400.476  Negative charged surface: 162.539  Volume: 301.25
  Hydrophobic surface: 414.573  Hydrophilic surface: 148.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00712646
CHEMBRIDGE-ZINC02601590