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SIAL-ZINC04545943

 MMsINC code: MMs03922035
Type: Neutral
Formula: C28H47NO4
SMILES:   OC1CC2CCC3C4CCC(C(CCC(=O)NCC(OCC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H47NO4/c1-5-33-26(32)17-29-25(31)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,3)24(21)13-15-28(22,23)4/h18-24,30H,5-17H2,1-4H3,(H,29,31)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m0/s1

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Potential Energy
Epot(MMFF94)=161.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.687 g/mol  logS: -9.14752  SlogP: 5.1018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433544  Sterimol/B1: 4.26383  Sterimol/B2: 4.3272  Sterimol/B3: 4.3707
  Sterimol/B4: 4.51266  Sterimol/L: 24.4215 
 
 Surface and Volume Properties
  Accessible surface: 763.464  Positive charged surface: 576.409  Negative charged surface: 187.055  Volume: 476.375
  Hydrophobic surface: 552.853  Hydrophilic surface: 210.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.