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


NCID-ZINC05496015

 MMsINC code: MMs02467460
Type: Neutral
Formula: C15H17NO7
SMILES:   O1C(CO)C(O)C(O)C(N2C(=O)c3c(cccc3)C2=O)C1OC
InChI:   InChI=1/C15H17NO7/c1-22-15-10(12(19)11(18)9(6-17)23-15)16-13(20)7-4-2-3-5-8(7)14(16)21/h2-5,9-12,15,17-19H,6H2,1H3/t9-,10+,11+,12-,15-/m0/s1

Download   format file 
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)=128.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.301 g/mol  logS: -1.64196  SlogP: -1.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328559  Sterimol/B1: 2.41566  Sterimol/B2: 2.74829  Sterimol/B3: 6.27498
  Sterimol/B4: 8.02351  Sterimol/L: 12.7831 
 
 Surface and Volume Properties
  Accessible surface: 508.989  Positive charged surface: 373.267  Negative charged surface: 135.722  Volume: 275.375
  Hydrophobic surface: 354.209  Hydrophilic surface: 154.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.