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PUBCHEM-ZINC05954757

 MMsINC code: MMs03458668
Type: Neutral
Formula: C20H35NO7
SMILES:   O(C(=O)C1CCCCC1C(O)=O)CC(CC)(COC(=O)CCCCCN)CO
InChI:   InChI=1/C20H35NO7/c1-2-20(12-22,13-27-17(23)10-4-3-7-11-21)14-28-19(26)16-9-6-5-8-15(16)18(24)25/h15-16,22H,2-14,21H2,1H3,(H,24,25)/t15-,16+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=45.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.5 g/mol  logS: -2.26787  SlogP: 1.8716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424056  Sterimol/B1: 1.9947  Sterimol/B2: 2.44785  Sterimol/B3: 6.2767
  Sterimol/B4: 6.67328  Sterimol/L: 23.156 
 
 Surface and Volume Properties
  Accessible surface: 725.478  Positive charged surface: 558.539  Negative charged surface: 166.938  Volume: 393
  Hydrophobic surface: 477.888  Hydrophilic surface: 247.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.