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


IBS-ZINC04029121

 MMsINC code: MMs01875774
Type: Ionized
Formula: C15H22NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(O)C)c2OC
InChI:   InChI=1/C15H21NO4/c1-9(17)6-11-13-10(4-5-16(11)2)7-12-14(15(13)18-3)20-8-19-12/h7,9,11,17H,4-6,8H2,1-3H3/p+1/t9-,11-/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)=43.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.344 g/mol  logS: -1.74773  SlogP: 0.40217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301431  Sterimol/B1: 2.48629  Sterimol/B2: 4.02073  Sterimol/B3: 5.79372
  Sterimol/B4: 6.84883  Sterimol/L: 12.6024 
 
 Surface and Volume Properties
  Accessible surface: 488.074  Positive charged surface: 420.72  Negative charged surface: 67.354  Volume: 274.375
  Hydrophobic surface: 375.604  Hydrophilic surface: 112.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01875773
IBS-ZINC04029121