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NANOSIN-ZINC04745209

 MMsINC code: MMs02210857
Type: Neutral
Formula: C21H33NO7
SMILES:   O1C2OC3(OC2C2OC4(OC2C1C(=O)NCCCO)CCCCC4)CCCCC3
InChI:   InChI=1/C21H33NO7/c23-13-7-12-22-18(24)16-14-15(27-20(26-14)8-3-1-4-9-20)17-19(25-16)29-21(28-17)10-5-2-6-11-21/h14-17,19,23H,1-13H2,(H,22,24)/t14-,15-,16+,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.495 g/mol  logS: -3.85699  SlogP: 1.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114462  Sterimol/B1: 2.71375  Sterimol/B2: 3.16051  Sterimol/B3: 5.25023
  Sterimol/B4: 9.64361  Sterimol/L: 16.5527 
 
 Surface and Volume Properties
  Accessible surface: 662.621  Positive charged surface: 505.71  Negative charged surface: 156.911  Volume: 383.25
  Hydrophobic surface: 527.383  Hydrophilic surface: 135.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.