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ANALYTICONDISCOVERY-ZINC04236610

 MMsINC code: MMs00032487
Type: Neutral
Formula: C27H46N2O6
SMILES:   O(C(=O)NC1CCCCC1)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2CO)C1(CO)C)C
InChI:   InChI=1/C27H46N2O6/c1-26-13-12-23(35-25(34)28-18-7-4-3-5-8-18)27(2,17-31)22(26)11-10-21(32)20(26)15-24(33)29-14-6-9-19(29)16-30/h18-23,30-32H,3-17H2,1-2H3,(H,28,34)/t19-,20+,21+,22-,23+,26-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=186.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.673 g/mol  logS: -3.3314  SlogP: 2.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615687  Sterimol/B1: 2.53964  Sterimol/B2: 4.32863  Sterimol/B3: 5.48625
  Sterimol/B4: 6.94754  Sterimol/L: 21.3681 
 
 Surface and Volume Properties
  Accessible surface: 789.949  Positive charged surface: 636.396  Negative charged surface: 153.554  Volume: 483.25
  Hydrophobic surface: 594.372  Hydrophilic surface: 195.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.