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ANALYTICONDISCOVERY-ZINC04222833

 MMsINC code: MMs00031334
Type: Neutral
Formula: C21H26N2O7
SMILES:   O1C2C(OCC2OC(=O)NC2CCCCC2)C(NC(=O)c2cc3OCOc3cc2)C1
InChI:   InChI=1/C21H26N2O7/c24-20(12-6-7-15-16(8-12)29-11-28-15)23-14-9-26-19-17(10-27-18(14)19)30-21(25)22-13-4-2-1-3-5-13/h6-8,13-14,17-19H,1-5,9-11H2,(H,22,25)(H,23,24)/t14-,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.446 g/mol  logS: -3.7896  SlogP: 1.7388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282039  Sterimol/B1: 2.7521  Sterimol/B2: 3.28149  Sterimol/B3: 4.53448
  Sterimol/B4: 4.86759  Sterimol/L: 24.248 
 
 Surface and Volume Properties
  Accessible surface: 703.854  Positive charged surface: 520.895  Negative charged surface: 182.959  Volume: 377.875
  Hydrophobic surface: 533.395  Hydrophilic surface: 170.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.